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

• ChemBase编号: 664093
• 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)C1CCC1)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)C1CCC1
• InChI: InChI=1S/C17H24N4O3S/c1-10(2)13-18-19-16(25-13)21-7-12-6-20(14(22)11-4-3-5-11)8-17(12,9-21)15(23)24/h10-12H,3-9H2,1-2H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: CYHOSYJGYNGXEP-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclobutanecarbonyl-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-cyclobutanecarbonyl-5-(5-isopropyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylcarbonyl)-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: 4.3952365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47888196
• LogD (pH = 7.4): -1.2767079
• Log P: 1.615299
• 摩尔折射率: 94.8742 cm^3
• 极化性: 35.579987 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: 1.0
• LOG S: -2.71
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4