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

• ChemBase编号: 360925
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1sc(nn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3S/c1-2-13-18-19-16(25-13)21-8-12-7-20(9-17(12,10-21)15(23)24)14(22)11-5-3-4-6-11/h11-12H,2-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: RZVMRPXZJBJWRO-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentanecarbonyl-5-(5-ethyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentanecarbonyl-5-(5-ethyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopentylcarbonyl)-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: 4.4033437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38785374
• LogD (pH = 7.4): -1.3689504
• Log P: 1.5168813
• 摩尔折射率: 94.9007 cm^3
• 极化性: 35.57982 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: 1.21
• LOG S: -2.89
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4