(3aR,6aR)-2-cyclohexyl-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 601626
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1sccc1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O)c1cccs1
• InChI: InChI=1S/C18H24N2O3S/c21-16(15-7-4-8-24-15)20-10-13-9-19(14-5-2-1-3-6-14)11-18(13,12-20)17(22)23/h4,7-8,13-14H,1-3,5-6,9-12H2,(H,22,23)/t13-,18-/m1/s1
• InChIKey: NUGOKWUBMSWQBS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclohexyl-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclohexyl-5-(thiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclohexyl-5-(2-thienylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6601415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49575657
• LogD (pH = 7.4): -0.49068668
• Log P: -0.490744
• 摩尔折射率: 92.5035 cm^3
• 极化性: 35.66917 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3