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

• ChemBase编号: 829168
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2n(nc(c2)CC)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(nn1C)CC)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-4-6-20-9-17(16(24)25)10-21(8-12(17)14(20)22)15(23)13-7-11(5-2)18-19(13)3/h4,7,12H,1,5-6,8-10H2,2-3H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: CXIVWRPGEGMCJE-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-5-[(3-ethyl-1-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: 3.8156028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9147156
• LogD (pH = 7.4): -3.4789546
• Log P: -0.3141328
• 摩尔折射率: 101.4346 cm^3
• 极化性: 33.89343 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: -0.59
• LOG S: -2.53
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5