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

• ChemBase编号: 488233
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: [C@]12([C@@H](CN(c3sc(nn3)CCC)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3S/c1-2-3-14-18-19-16(25-14)21-9-12-8-20(13-4-6-24-7-5-13)10-17(12,11-21)15(22)23/h12-13H,2-11H2,1H3,(H,22,23)/t12-,17-/m1/s1
• InChIKey: MQSQRJUSIUGRCV-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.416364
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7069584
• LogD (pH = 7.4): -1.7042456
• Log P: -1.7041721
• 摩尔折射率: 97.1048 cm^3
• 极化性: 36.55691 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.24
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5