(3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 650256
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1nc(ccc1O)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1nc(C)ccc1O)C(=O)O)C1CC1
• InChI: InChI=1S/C18H23N3O4/c1-11-2-5-15(22)14(19-11)8-20-6-13-7-21(16(23)12-3-4-12)10-18(13,9-20)17(24)25/h2,5,12-13,22H,3-4,6-10H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: DSQJWCRZELIUNA-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(3-hydroxy-6-methylpyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2001517
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8613167
• LogD (pH = 7.4): -2.9144292
• Log P: -2.8615692
• 摩尔折射率: 89.834 cm^3
• 极化性: 35.0162 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.52
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4