(3aS,6aS)-2-cyclopentanecarbonyl-5-[(4-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 681059
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-15-6-8-16(9-7-15)10-22-11-18-12-23(14-21(18,13-22)20(25)26)19(24)17-4-2-3-5-17/h6-9,17-18H,2-5,10-14H2,1H3,(H,25,26)/t18-,21-/m0/s1
• InChIKey: GHRVGKPUXPRROU-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(4-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(4-methylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(4-methylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.453619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15239488
• LogD (pH = 7.4): -0.15227735
• Log P: -0.15027781
• 摩尔折射率: 100.1839 cm^3
• 极化性: 38.93349 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4