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

• ChemBase编号: 333369
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n2nccc2)cc(cc1C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-12-6-13(2)14(16(7-12)23-5-3-4-21-23)8-22-9-15-17(24)20-10-19(15,11-22)18(25)26/h3-7,15H,8-11H2,1-2H3,(H,20,24)(H,25,26)/t15-,19+/m0/s1
• InChIKey: LWULPJTXYDLOHO-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0981183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3312169
• LogD (pH = 7.4): -1.3307973
• Log P: -1.3302176
• 摩尔折射率: 97.4909 cm^3
• 极化性: 37.46244 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: 0.99
• LOG S: -2.63
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4