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

• ChemBase编号: 469097
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: [C@]12(CN(C(=O)c3nc(sc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1csc(n1)C)C(=O)O
• InChI: InChI=1S/C14H19N3O3S/c1-9-15-11(6-21-9)12(18)17-5-10-3-4-16(2)7-14(10,8-17)13(19)20/h6,10H,3-5,7-8H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: YCCKOLINMBHYIK-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3627055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6331558
• LogD (pH = 7.4): -2.6371233
• Log P: -2.631549
• 摩尔折射率: 78.5763 cm^3
• 极化性: 29.980026 Å^3
• 极化表面积: 73.74 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: -0.5
• LOG S: -2.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2