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

• ChemBase编号: 712723
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)c1ccccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-19(16-6-2-1-3-7-16)10-11-20(26)24-13-17-12-23(18-8-4-5-9-18)14-22(17,15-24)21(27)28/h1-3,6-7,17-18H,4-5,8-15H2,(H,27,28)/t17-,22-/m0/s1
• InChIKey: QRGVZLWJQMIZJZ-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.15697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.124722
• LogD (pH = 7.4): -1.1233522
• Log P: -1.1232357
• 摩尔折射率: 105.0525 cm^3
• 极化性: 40.92045 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6