1-ethyl-4-({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: 446351
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn(c(=O)c1)CC)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-3-17(27)26-10-6-16-19(23-14-22-16)21(26)7-11-25(12-8-21)20(29)15-5-9-24(4-2)18(28)13-15/h5,9,13-14H,3-4,6-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: QZGCSSWFSVAVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({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: 1-ethyl-4-({5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-one
• 别名: 1-ethyl-4-[(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: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1807001
• LogD (pH = 7.4): -0.73823845
• Log P: -0.7261441
• 摩尔折射率: 110.0371 cm^3
• 极化性: 41.27956 Å^3
• 极化表面积: 89.61 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: -0.35
• LOG S: -3.11
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3