(5S,9aS,9bS)-5-[4-(benzyloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 834832
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(OCc3ccccc3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H29N3O2/c32-27-28-13-5-15-31(28)26(16-24(28)19-30(27)18-22-8-4-14-29-17-22)23-9-11-25(12-10-23)33-20-21-6-2-1-3-7-21/h1-4,6-12,14,17,24,26H,5,13,15-16,18-20H2/t24-,26-,28-/m0/s1
• InChIKey: IBEYYCYKOPPJDZ-MPYJOUPCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(benzyloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(benzyloxy)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(benzyloxy)phenyl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85902214
• LogD (pH = 7.4): 2.6550667
• Log P: 3.754342
• 摩尔折射率: 128.3348 cm^3
• 极化性: 50.10366 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6