(3aS,6aS)-2-cyclopentyl-5-(4-ethenylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 710012
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(C=C)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-2-15-7-9-16(10-8-15)19(24)23-12-17-11-22(18-5-3-4-6-18)13-21(17,14-23)20(25)26/h2,7-10,17-18H,1,3-6,11-14H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: YECQPRTVBOTVFY-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.224304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.113248214
• LogD (pH = 7.4): -0.111416906
• Log P: -0.111422665
• 摩尔折射率: 100.6989 cm^3
• 极化性: 38.624744 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: 2.29
• LOG S: -3.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4