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

• ChemBase编号: 377439
• 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)OC)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-17-6-3-4-7-19(17)15-25-16-20-14-22(18-8-10-21(28-2)11-9-18)26-13-5-12-24(20,26)23(25)27/h3-4,6-11,20,22H,5,12-16H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: JEQSZCBALWVBJI-SSPYTLHUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-methoxyphenyl)-2-(2-methylbenzyl)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): 0.80305105
• LogD (pH = 7.4): 2.5330021
• Log P: 3.760963
• 摩尔折射率: 110.9203 cm^3
• 极化性: 43.17386 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: 4.03
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3