(3aS,7aR)-5-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 430506
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: [C@]12(CN(c3sc(nn3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C12H18N4O2S/c1-8-13-14-11(19-8)16-5-9-3-4-15(2)6-12(9,7-16)10(17)18/h9H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
• InChIKey: MCICXTBQCSAWTI-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4390805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4065354
• LogD (pH = 7.4): -2.41822
• Log P: -2.4048152
• 摩尔折射率: 74.1012 cm^3
• 极化性: 27.394629 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.41
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2