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

• ChemBase编号: 463647
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)C)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccc(cc1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C25H30N2O3/c1-17-13-18(9-10-22(17)29-2)21-14-20-16-26(15-19-7-4-5-8-23(19)30-3)24(28)25(20)11-6-12-27(21)25/h4-5,7-10,13,20-21H,6,11-12,14-16H2,1-3H3/t20-,21-,25-/m0/s1
• InChIKey: SOJGOINGYRHVSE-WATLYSKOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxy-3-methylphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxy-3-methylphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(4-methoxy-3-methylphenyl)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): 0.66773695
• LogD (pH = 7.4): 2.4043205
• Log P: 3.6032915
• 摩尔折射率: 117.3835 cm^3
• 极化性: 45.682217 Å^3
• 极化表面积: 42.01 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: 4.0
• LOG S: -3.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3