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

• ChemBase编号: 670125
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: [C@]12(CN(C(=O)c3ncccc3F)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C15H18FN3O3/c1-18-6-4-10-7-19(9-15(10,8-18)14(21)22)13(20)12-11(16)3-2-5-17-12/h2-3,5,10H,4,6-9H2,1H3,(H,21,22)/t10-,15-/m0/s1
• InChIKey: FYXUQPOICCZURB-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.92308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4893045
• LogD (pH = 7.4): -2.4951863
• Log P: -2.4888425
• 摩尔折射率: 76.9867 cm^3
• 极化性: 29.216854 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: -0.64
• LOG S: -2.21
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2