(3aS,6aS)-2-(dimethylcarbamoyl)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 346489
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1cn(nc1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cnn(c1)C(C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)22-7-13(5-18-22)6-20-8-14-9-21(16(25)19(3)4)11-17(14,10-20)15(23)24/h5,7,12,14H,6,8-11H2,1-4H3,(H,23,24)/t14-,17-/m0/s1
• InChIKey: JTQZTEMHSYBYLH-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(1-isopropylpyrazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(1-isopropyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0503383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0162132
• LogD (pH = 7.4): -3.0375555
• Log P: -3.015982
• 摩尔折射率: 105.0824 cm^3
• 极化性: 35.81848 Å^3
• 极化表面积: 81.91 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: 0.38
• LOG S: -2.07
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4