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

• ChemBase编号: 447572
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1ccc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N3O2/c1-29-22-9-6-18(7-10-22)5-8-21-14-20-17-26(16-19-4-2-12-25-15-19)23(28)24(20)11-3-13-27(21)24/h2,4-10,12,15,20-21H,3,11,13-14,16-17H2,1H3/b8-5+/t20-,21+,24-/m0/s1
• InChIKey: JHONUAFSBSJELG-UJPFPMDASA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(4-methoxyphenyl)vinyl]-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): -0.11590472
• LogD (pH = 7.4): 1.6966276
• Log P: 2.6397848
• 摩尔折射率: 114.0408 cm^3
• 极化性: 44.02204 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4