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

• ChemBase编号: 325157
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C2CCCC2)CCC3)[nH]c2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2[nH]c1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-15-18-9-4-5-10-19(18)24-21(15)20-13-16-14-25(17-7-2-3-8-17)22(27)23(16)11-6-12-26(20)23/h4-5,9-10,16-17,20,24H,2-3,6-8,11-14H2,1H3/t16-,20-,23-/m0/s1
• InChIKey: SYASQGPEPVYKPY-GRWTVWFQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(3-methyl-1H-indol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(3-methyl-1H-indol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(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: 16.692604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4981918
• LogD (pH = 7.4): 2.1830347
• Log P: 3.567626
• 摩尔折射率: 107.2217 cm^3
• 极化性: 42.925404 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.84
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2