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

• ChemBase编号: 551569
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)C)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-8-10-18(11-9-17)21-14-20-16-25(15-19-6-3-4-7-22(19)28-2)23(27)24(20)12-5-13-26(21)24/h3-4,6-11,20-21H,5,12-16H2,1-2H3/t20-,21-,24-/m0/s1
• InChIKey: NYENWCRQNWCNMP-HFMPRLQTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-(4-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-(4-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(4-methylphenyl)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): 0.63058704
• LogD (pH = 7.4): 2.2797215
• Log P: 3.760963
• 摩尔折射率: 110.9203 cm^3
• 极化性: 43.17384 Å^3
• 极化表面积: 32.78 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: 4.08
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3