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

• ChemBase编号: 718727
• 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)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-19(17-7-2-1-3-8-17)9-10-20(26)24-13-18-12-23(11-16-5-4-6-16)14-22(18,15-24)21(27)28/h1-3,7-8,16,18H,4-6,9-15H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: COKFLLPLBWLTFL-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.75

JChem

• 摩尔折射率: 105.1823 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: 7
• 里宾斯基五规则: true
• Acid pKa: 3.1642888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2540215
• LogD (pH = 7.4): -1.254478
• Log P: -1.252945