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

• ChemBase编号: 357542
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CCn1nc(cc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H25N5O4/c1-12-4-6-22(18-12)7-5-14(23)20-8-13-9-21(16(26)19(2)3)11-17(13,10-20)15(24)25/h4,6,13H,5,7-11H2,1-3H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: QKHYKGRVVJRDAQ-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0135126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0668721
• LogD (pH = 7.4): -4.6976776
• Log P: -1.8225366
• 摩尔折射率: 104.3634 cm^3
• 极化性: 35.577545 Å^3
• 极化表面积: 98.98 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: 0.19
• LOG S: -3.32
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4