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

• ChemBase编号: 680849
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1n[nH]c(c1C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c(c1C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-4-20-8-17(16(24)25)9-21(7-12(17)15(20)23)14(22)6-5-13-10(2)11(3)18-19-13/h12H,4-9H2,1-3H3,(H,18,19)(H,24,25)/t12-,17+/m0/s1
• InChIKey: LEKFYZCXTUANAC-YVEFUNNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8270106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1531503
• LogD (pH = 7.4): -3.7172582
• Log P: -0.59644663
• 摩尔折射率: 91.1281 cm^3
• 极化性: 34.344604 Å^3
• 极化表面积: 106.6 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: 2
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5