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

• ChemBase编号: 520484
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1c(n(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cnn(c1C1CC1)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-11(22)21-8-14-7-20(9-17(14,10-21)16(23)24)6-13-5-18-19(2)15(13)12-3-4-12/h5,12,14H,3-4,6-10H2,1-2H3,(H,23,24)/t14-,17-/m0/s1
• InChIKey: KOZBCYLTIUITOI-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-acetyl-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-acetyl-5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-acetyl-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2272053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2817929
• LogD (pH = 7.4): -3.2883692
• Log P: -3.280712
• 摩尔折射率: 99.788 cm^3
• 极化性: 33.872375 Å^3
• 极化表面积: 78.67 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: 0.09
• LOG S: -3.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4