5-chloro-3-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 571199
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(Cl)c[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C19H22ClN5O3/c1-2-15(26)25-6-3-14-16(23-11-22-14)19(25)4-7-24(8-5-19)18(28)13-9-12(20)10-21-17(13)27/h9-11H,2-8H2,1H3,(H,21,27)(H,22,23)
• InChIKey: WUXPTXIWNGQVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-({5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 5-chloro-3-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1004682
• LogD (pH = 7.4): -0.66348857
• Log P: -0.64584243
• 摩尔折射率: 105.1831 cm^3
• 极化性: 39.49902 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.04
• LOG S: -2.57
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2