(3aR,6aS)-5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 510672
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n[nH]c1)C1CCCCC1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c[nH]nc1C1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c22-15-13-8-21(10-17(13,9-18-15)16(23)24)7-12-6-19-20-14(12)11-4-2-1-3-5-11/h6,11,13H,1-5,7-10H2,(H,18,22)(H,19,20)(H,23,24)/t13-,17+/m0/s1
• InChIKey: WTCMPJDFMGFAJH-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0020576
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8940325
• LogD (pH = 7.4): -1.9005287
• Log P: -1.8934451
• 摩尔折射率: 88.5279 cm^3
• 极化性: 33.949013 Å^3
• 极化表面积: 98.32 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: 0.79
• LOG S: -2.3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4