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

• ChemBase编号: 388002
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1cc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)18-8-17(26-21-18)11-22-9-15-10-23(16-6-4-3-5-7-16)13-20(15,12-22)19(24)25/h8,14-16H,3-7,9-13H2,1-2H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: LUAOWQOJRODOBA-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8437092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5627757
• LogD (pH = 7.4): -0.23262627
• Log P: -0.10487558
• 摩尔折射率: 100.3969 cm^3
• 极化性: 38.925575 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5