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

• ChemBase编号: 816828
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)c1ccccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O/c31-26-27-13-5-15-30(27)25(16-24(27)19-29(26)18-20-6-4-14-28-17-20)23-11-9-22(10-12-23)21-7-2-1-3-8-21/h1-4,6-12,14,17,24-25H,5,13,15-16,18-19H2/t24-,25-,27-/m0/s1
• InChIKey: HYNUTHAJTWJGFO-KLJDGLGGSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-phenylphenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-phenylphenyl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-biphenylyl)-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): 0.61193436
• LogD (pH = 7.4): 2.263445
• Log P: 3.8347657
• 摩尔折射率: 122.3952 cm^3
• 极化性: 49.004105 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4