(3aR,6aR)-2-cyclopentanecarbonyl-5-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 695904
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1sc(nn1)C(C)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1nnc(s1)C(C)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3S/c1-11(2)14-19-20-17(26-14)22-8-13-7-21(9-18(13,10-22)16(24)25)15(23)12-5-3-4-6-12/h11-13H,3-10H2,1-2H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: OQPFDJWHMYSANL-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentanecarbonyl-5-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentanecarbonyl-5-(5-isopropyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopentylcarbonyl)-5-(5-isopropyl-1,3,4-thiadiazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.454172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9776643
• LogD (pH = 7.4): -0.78609496
• Log P: 2.0598676
• 摩尔折射率: 99.4752 cm^3
• 极化性: 37.406055 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4