(3aR,6aS)-2-ethyl-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 416558
• 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(C(=O)c2n(nc(c2)C)CC)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(nn1CC)C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-4-18-8-16(15(23)24)9-19(7-11(16)13(18)21)14(22)12-6-10(3)17-20(12)5-2/h6,11H,4-5,7-9H2,1-3H3,(H,23,24)/t11-,16+/m0/s1
• InChIKey: ODXXRIHPLQXMNC-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9244454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5275457
• LogD (pH = 7.4): -4.1430206
• Log P: -0.9385834
• 摩尔折射率: 97.1422 cm^3
• 极化性: 32.318947 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.92
• LOG S: -2.16
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4