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

• ChemBase编号: 758370
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C1CCN(c2c(OC)cccc2)CC1)C(=O)O
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-26-16-5-3-2-4-15(16)21-8-6-13(7-9-21)22-10-14-17(23)20-11-19(14,12-22)18(24)25/h2-5,13-14H,6-12H2,1H3,(H,20,23)(H,24,25)/t14-,19+/m0/s1
• InChIKey: SUCFNYLWTXDFJA-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3824742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4097495
• LogD (pH = 7.4): -2.406874
• Log P: -2.4068916
• 摩尔折射率: 96.847 cm^3
• 极化性: 37.184895 Å^3
• 极化表面积: 82.11 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: 0.68
• LOG S: -2.4
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4