5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 691800
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cn(c(=O)cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(c1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25N5O3/c1-24-12-15(4-5-17(24)27)19(28)25-10-7-21(8-11-25)18-16(22-13-23-18)6-9-26(21)20(29)14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H,22,23)
• InChIKey: OZKOVLPKTJLDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyridin-2-one
• 别名: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4582466
• LogD (pH = 7.4): -1.0157859
• Log P: -1.0036917
• 摩尔折射率: 108.0608 cm^3
• 极化性: 40.561195 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.5
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2