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

• ChemBase编号: 596502
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C15H22N4O3/c1-4-19-10(3)11(9(2)17-19)5-18-6-12-13(20)16-7-15(12,8-18)14(21)22/h12H,4-8H2,1-3H3,(H,16,20)(H,21,22)/t12-,15+/m0/s1
• InChIKey: RNJZESCTMZXJMV-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1-ethyl-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: 3.178283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3282938
• LogD (pH = 7.4): -3.3310337
• Log P: -3.3271792
• 摩尔折射率: 92.44 cm^3
• 极化性: 30.849854 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: -0.43
• LOG S: -2.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4