(3aR,6aS)-2-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 767679
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C(=O)c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-26-15-5-3-2-4-13(15)16(22)21-9-14-17(23)20(8-12-6-7-12)10-19(14,11-21)18(24)25/h2-5,12,14H,6-11H2,1H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: QYGNTZJVKBFXEB-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.902856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1114734
• LogD (pH = 7.4): -2.7206411
• Log P: 0.4914754
• 摩尔折射率: 92.6778 cm^3
• 极化性: 35.559944 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5