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

• ChemBase编号: 385168
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c[nH]c3c1cccc3)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O/c1-17-7-2-3-8-18(17)15-27-16-19-13-23(28-12-6-11-25(19,28)24(27)29)21-14-26-22-10-5-4-9-20(21)22/h2-5,7-10,14,19,23,26H,6,11-13,15-16H2,1H3/t19-,23-,25-/m0/s1
• InChIKey: FVIWLZPDSUELMD-QXWFJRNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.928764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68573993
• LogD (pH = 7.4): 2.1019354
• Log P: 4.017396
• 摩尔折射率: 115.5436 cm^3
• 极化性: 45.907795 Å^3

Provided by Chembridge

• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.6