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

• ChemBase编号: 718800
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cnc(nc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnc(nc1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-12-3-2-4-14(5-12)16-20-6-13(7-21-16)8-23-9-15-17(24)22-10-19(15,11-23)18(25)26/h2-7,15H,8-11H2,1H3,(H,22,24)(H,25,26)/t15-,19+/m0/s1
• InChIKey: OHPVKFITGXKPPN-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9419553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6157796
• LogD (pH = 7.4): -1.6246113
• Log P: -1.6153936
• 摩尔折射率: 106.1634 cm^3
• 极化性: 37.105457 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: 0.73
• LOG S: -2.39
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4