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

• ChemBase编号: 501144
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C27H31N3O3/c1-17-21-14-20(32-2)9-10-22(21)28-25(17)23-13-19-16-29(15-18-7-4-5-8-24(18)33-3)26(31)27(19)11-6-12-30(23)27/h4-5,7-10,14,19,23,28H,6,11-13,15-16H2,1-3H3/t19-,23-,27-/m0/s1
• InChIKey: ZKRFVZOGWCZQFX-UHORWHLBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-methoxy-3-methyl-1H-indol-2-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-methoxy-3-methyl-1H-indol-2-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(5-methoxy-3-methyl-1H-indol-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.968607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7009247
• LogD (pH = 7.4): 2.44143
• Log P: 3.6220548
• 摩尔折射率: 128.3475 cm^3
• 极化性: 50.89357 Å^3
• 极化表面积: 57.8 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: 1
• Log P: 4.04
• LOG S: -4.34
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3