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

• ChemBase编号: 835346
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cnc(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnc(nc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N4O3/c23-16-14-9-22(11-18(14,10-21-16)17(24)25)8-12-6-19-15(20-7-12)13-4-2-1-3-5-13/h1-7,14H,8-11H2,(H,21,23)(H,24,25)/t14-,18+/m0/s1
• InChIKey: YJVLJKFEPNDZBT-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9419804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1155868
• LogD (pH = 7.4): -2.124417
• Log P: -2.1152008
• 摩尔折射率: 101.1222 cm^3
• 极化性: 35.34397 Å^3
• 极化表面积: 95.42 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: 0.27
• LOG S: -3.21
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4