6-(4-fluorophenyl)-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid

• ChemBase编号: 484639
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)c(C(=O)O)ccc(n1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C(=O)O
• InChI: InChI=1S/C20H20FN3O3/c1-23-15-7-4-13(19(23)25)10-24(11-15)18-16(20(26)27)8-9-17(22-18)12-2-5-14(21)6-3-12/h2-3,5-6,8-9,13,15H,4,7,10-11H2,1H3,(H,26,27)/t13-,15+/m0/s1
• InChIKey: XQPYDNQHPKWESL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-fluorophenyl)-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• 别名: 6-(4-fluorophenyl)-2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7220461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3578197
• LogD (pH = 7.4): 0.08138281
• Log P: 1.5004183
• 摩尔折射率: 98.4247 cm^3
• 极化性: 38.002842 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3