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

• ChemBase编号: 561582
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1sc(nn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C16H22N4O3S/c1-2-12-17-18-15(24-12)20-7-11-6-19(13(21)10-4-3-5-10)8-16(11,9-20)14(22)23/h10-11H,2-9H2,1H3,(H,22,23)/t11-,16-/m1/s1
• InChIKey: FMLMFZYNDXPIFB-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3399997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1155089
• LogD (pH = 7.4): -1.8616648
• Log P: 1.0723127
• 摩尔折射率: 90.2997 cm^3
• 极化性: 33.755554 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: 0.65
• LOG S: -2.31
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4