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

• ChemBase编号: 689637
• 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)C1CCCC1)CN(c1sc(nn1)C)C2)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H22N4O3S/c1-10-17-18-15(24-10)20-7-12-6-19(8-16(12,9-20)14(22)23)13(21)11-4-2-3-5-11/h11-12H,2-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: GHJSCKURMOSPLM-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3485045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3636938
• LogD (pH = 7.4): -2.1113744
• Log P: 0.8163455
• 摩尔折射率: 90.2738 cm^3
• 极化性: 33.755386 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.34
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3