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

• ChemBase编号: 336635
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1sc(nn1)CCC)C2)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H23N5O3S/c1-4-5-11-16-17-13(24-11)19-6-10-7-20(14(23)18(2)3)9-15(10,8-19)12(21)22/h10H,4-9H2,1-3H3,(H,21,22)/t10-,15-/m0/s1
• InChIKey: SRZKFPCUFMGVHA-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2544374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8616973
• LogD (pH = 7.4): -2.5898721
• Log P: 0.40632308
• 摩尔折射率: 91.3706 cm^3
• 极化性: 33.80233 Å^3
• 极化表面积: 89.87 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: 0.71
• LOG S: -2.38
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4