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

• ChemBase编号: 767682
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: [C@]12(CN(C(=O)c3sncc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccns1)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-15-5-3-9-6-16(8-13(9,7-15)12(18)19)11(17)10-2-4-14-20-10/h2,4,9H,3,5-8H2,1H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: ISFVHBFFLUBYSD-ZANVPECISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0749385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6983132
• LogD (pH = 7.4): -2.7039144
• Log P: -2.6975744
• 摩尔折射率: 75.0243 cm^3
• 极化性: 28.251303 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: -0.79
• LOG S: -1.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2