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

• ChemBase编号: 824293
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n(nc1C)C(C)C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c(C)nn(c1C)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-9(2)20-11(4)12(10(3)18-20)5-19-6-13-14(21)17-7-16(13,8-19)15(22)23/h9,13H,5-8H2,1-4H3,(H,17,21)(H,22,23)/t13-,16+/m0/s1
• InChIKey: UWLWOXBYTCJGIP-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1120198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.911509
• LogD (pH = 7.4): -2.9151826
• Log P: -2.9105835
• 摩尔折射率: 96.8588 cm^3
• 极化性: 32.680054 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: -0.08
• LOG S: -2.78
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4