(5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 446761
• 分子式: C28H35N3O
• 平均质量: 429.597
• 单一同位素质量: 429.27801276
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1cc(c2c(C)cccc2)ccc1)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H35N3O/c1-20-7-3-4-10-25(20)21-8-5-9-22(17-21)26-18-23-19-30(24-11-15-29(2)16-12-24)27(32)28(23)13-6-14-31(26)28/h3-5,7-10,17,23-24,26H,6,11-16,18-19H2,1-2H3/t23-,26-,28-/m0/s1
• InChIKey: YISSVSLIFJOHJJ-WSHBGFIESA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2'-methyl-3-biphenylyl)-2-(1-methyl-4-piperidinyl)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): -2.2218714
• LogD (pH = 7.4): 1.0829533
• Log P: 3.8681924
• 摩尔折射率: 130.4318 cm^3
• 极化性: 52.084618 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3