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

• ChemBase编号: 444595
• 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)CCC)CN(C1)C(=O)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/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/h7-8,13H,3-6,9-11H2,1-2H3,(H,24,25)/t13-,17+/m0/s1
• InChIKey: NRGJROYUNLXACF-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-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9696622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9445336
• LogD (pH = 7.4): -3.5793028
• Log P: -0.39950615
• 摩尔折射率: 101.101 cm^3
• 极化性: 34.415962 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: 0.33
• LOG S: -3.33
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6