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

• ChemBase编号: 585309
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cn(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnn(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c22-15-14-9-20(11-17(14,10-18-15)16(23)24)7-12-6-19-21(8-12)13-4-2-1-3-5-13/h1-6,8,14H,7,9-11H2,(H,18,22)(H,23,24)/t14-,17+/m0/s1
• InChIKey: MEFDWRRAJFQTCT-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8907971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3568766
• LogD (pH = 7.4): -2.3662095
• Log P: -2.356556
• 摩尔折射率: 87.4085 cm^3
• 极化性: 33.939144 Å^3
• 极化表面积: 87.46 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: 0.07
• LOG S: -2.95
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4