(3aR,6aS)-1-oxo-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 349600
• 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)NC2)CN(C1)C(=O)CCc1n[nH]c2c1CCCC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)CCc1n[nH]c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-14(6-5-13-10-3-1-2-4-12(10)19-20-13)21-7-11-15(23)18-8-17(11,9-21)16(24)25/h11H,1-9H2,(H,18,23)(H,19,20)(H,24,25)/t11-,17+/m0/s1
• InChIKey: BYXPQEARFITCAB-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6739717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.381676
• LogD (pH = 7.4): -3.860209
• Log P: -0.6872663
• 摩尔折射率: 88.8056 cm^3
• 极化性: 33.6341 Å^3
• 极化表面积: 115.39 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: 3
• Log P: 0.05
• LOG S: -3.08
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4