(3aS,6aS)-2-cyclohexyl-5-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 633905
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)17-20-16(26-21-17)10-22-8-14-9-23(15-6-4-3-5-7-15)12-19(14,11-22)18(24)25/h13-15H,3-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: HANWLAMZLKKXAV-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7513134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8895317
• LogD (pH = 7.4): -0.31543687
• Log P: -0.30072463
• 摩尔折射率: 99.0534 cm^3
• 极化性: 38.075375 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.47
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5