6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 314736
• 分子式: C24H22ClF3N4O2
• 平均质量: 490.9052896
• 单一同位素质量: 490.1383383
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC2(C(C2)C(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cn2c(n1)ccc(c2)Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N4O2/c25-17-4-5-20-30-19(14-32(20)13-17)22(34)31-8-6-23(7-9-31)11-18(23)21(33)29-12-15-2-1-3-16(10-15)24(26,27)28/h1-5,10,13-14,18H,6-9,11-12H2,(H,29,33)
• InChIKey: BWRXDGBDWROGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2587214
• LogD (pH = 7.4): 3.2628894
• Log P: 3.2629428
• 摩尔折射率: 122.1496 cm^3
• 极化性: 45.079384 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -7.48
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4