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

• ChemBase编号: 769264
• 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(C1)C(=O)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-26-14-6-4-13(5-7-14)16(22)21-9-15-17(23)20(8-12-2-3-12)10-19(15,11-21)18(24)25/h4-7,12,15H,2-3,8-11H2,1H3,(H,24,25)/t15-,19+/m0/s1
• InChIKey: VJKDTCAWYQFWQH-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 3.7777402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2322357
• LogD (pH = 7.4): -2.7809944
• Log P: 0.4914754
• 摩尔折射率: 92.6778 cm^3
• 极化性: 35.55736 Å^3

Provided by Chembridge

• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.86