(5S,9aS,9bS)-5-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 494555
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3oc4c(c3ccc1)cccc4)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C27H25N3O2/c31-26-27-11-5-13-30(27)23(14-19(27)17-29(26)16-18-6-4-12-28-15-18)22-9-3-8-21-20-7-1-2-10-24(20)32-25(21)22/h1-4,6-10,12,15,19,23H,5,11,13-14,16-17H2/t19-,23-,27-/m0/s1
• InChIKey: JUMFSEZLEHAQMY-UHORWHLBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-dibenzo[b,d]furan-4-yl-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.042957224
• LogD (pH = 7.4): 1.3430402
• Log P: 3.3655417
• 摩尔折射率: 122.4278 cm^3
• 极化性: 49.94036 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.09
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3