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

• ChemBase编号: 855546
• 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)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-14(2,3)11-4-9(17-18-11)5-19-6-10-12(20)16-7-15(10,8-19)13(21)22/h4,10H,5-8H2,1-3H3,(H,16,20)(H,17,18)(H,21,22)/t10-,15+/m0/s1
• InChIKey: CCAQZFIYLRRLJE-ZUZCIYMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.732628
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5881975
• LogD (pH = 7.4): -2.669089
• Log P: -2.5887144
• 摩尔折射率: 80.7554 cm^3
• 极化性: 31.003195 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.04
• LOG S: -2.71
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4