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

• ChemBase编号: 441169
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C1(=O)[C@@]23N([C@H](c4nc([nH]c4)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1c[nH]c(n1)C)C1CCCC1
• InChI: InChI=1S/C18H26N4O/c1-12-19-10-15(20-12)16-9-13-11-21(14-5-2-3-6-14)17(23)18(13)7-4-8-22(16)18/h10,13-14,16H,2-9,11H2,1H3,(H,19,20)/t13-,16-,18-/m0/s1
• InChIKey: MCBNDVGZSYGNKO-OWQGQXMQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.395378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1411515
• LogD (pH = 7.4): 0.82002807
• Log P: 1.2736974
• 摩尔折射率: 88.1649 cm^3
• 极化性: 34.507366 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2