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

• ChemBase编号: 505208
• 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)N(C2)CC)CN(C(=O)C2(CC2)Cn2nccc2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)C1(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-2-19-10-17(15(24)25)11-20(8-12(17)13(19)22)14(23)16(4-5-16)9-21-7-3-6-18-21/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: OTZDSFQISORSTA-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-ethyl-1-oxo-5-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-ethyl-1-oxo-5-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-ethyl-1-oxo-5-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.909113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2593458
• LogD (pH = 7.4): -3.8673272
• Log P: -0.74836385
• 摩尔折射率: 98.7257 cm^3
• 极化性: 33.78371 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.94
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5