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

• ChemBase编号: 553447
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C27H31N3O2/c1-17-9-10-22-21(13-17)18(2)25(28-22)23-14-20-16-29(15-19-7-4-5-8-24(19)32-3)26(31)27(20)11-6-12-30(23)27/h4-5,7-10,13,20,23,28H,6,11-12,14-16H2,1-3H3/t20-,23-,27-/m0/s1
• InChIKey: KJQZYBKFXKAXSO-XAXKJMDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.923338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2665583
• LogD (pH = 7.4): 2.971382
• Log P: 4.2931476
• 摩尔折射率: 126.9255 cm^3
• 极化性: 50.160526 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 4.52
• LOG S: -5.04
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3