(3aS,6aS)-2-ethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 861792
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-3-19-9-16(15(23)24)10-20(8-12(16)14(19)22)13(21)5-4-11-6-17-18(2)7-11/h6-7,12H,3-5,8-10H2,1-2H3,(H,23,24)/t12-,16+/m0/s1
• InChIKey: ADVCLNZQTNEWRF-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9075525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5279956
• LogD (pH = 7.4): -4.1356654
• Log P: -0.92202854
• 摩尔折射率: 96.577 cm^3
• 极化性: 32.59011 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.78
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5