3,9-二氮杂二环[3.3.1]壬烷-7-胺,9-甲基-,内-(9CI)

125622-12-0

MFCD00915703

C31 H40 Cl N3 O13

698.118

InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36,38-39,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1

InChIKey=ZMMNIIAMYZOTAD-XKPXZWBCSA-N

C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@]2(c3c(c(cc(c3Cl)OC)O)C(=O)C4=C([C@@]5(C(=O)C(=C([C@H]([C@@]5(C[C@@H]42)O)N(C)C)O)C(=O)N)O)O)C)(C)NO)OC

氢键供体数量:8

氢键受体数量:16

XLogP3:-1.0

Bulk/Fine:F