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

• ChemBase编号: 785573
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCCc1c[nH]nc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-2-19-9-16(15(23)24)10-20(8-12(16)14(19)22)13(21)5-3-4-11-6-17-18-7-11/h6-7,12H,2-5,8-10H2,1H3,(H,17,18)(H,23,24)/t12-,16+/m0/s1
• InChIKey: ZVTFTHSDZIGWGO-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-1-oxo-5-[4-(1H-pyrazol-4-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-1-oxo-5-[4-(1H-pyrazol-4-yl)butanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-1-oxo-5-[4-(1H-pyrazol-4-yl)butanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.031481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0884478
• LogD (pH = 7.4): -3.746643
• Log P: -0.60113597
• 摩尔折射率: 85.962 cm^3
• 极化性: 32.666325 Å^3
• 极化表面积: 106.6 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: 2
• Log P: 0.35
• LOG S: -3.25
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6