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

• ChemBase编号: 554380
• 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(C1)C(=O)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-3-6-20-10-17(16(24)25)11-21(9-13(17)15(20)23)14(22)5-4-12-7-18-19(2)8-12/h3,7-8,13H,1,4-6,9-11H2,2H3,(H,24,25)/t13-,17+/m0/s1
• InChIKey: LNPMSIWAFYCRFJ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-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: 3.9370928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1244483
• LogD (pH = 7.4): -3.7453575
• Log P: -0.5475867
• 摩尔折射率: 100.9911 cm^3
• 极化性: 34.166714 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6