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

• ChemBase编号: 579876
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@]12([C@@H](CN(C(=O)C3(CC3)c3ccc(cc3)OC)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-25-12-4-2-11(3-5-12)17(6-7-17)15(22)20-8-13-14(21)19-9-18(13,10-20)16(23)24/h2-5,13H,6-10H2,1H3,(H,19,21)(H,23,24)/t13-,18+/m0/s1
• InChIKey: XGCDTWLBJNRAOE-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.941082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4634645
• LogD (pH = 7.4): -3.0892222
• Log P: 0.10266212
• 摩尔折射率: 87.1638 cm^3
• 极化性: 33.93428 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.97
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4