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

• ChemBase编号: 792093
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(n(c1=O)CC)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O2/c1-4-25-11-8-17-18(23-14-22-17)21(25)9-12-24(13-10-21)19(27)16-7-6-15(3)26(5-2)20(16)28/h6-7,14H,4-5,8-13H2,1-3H3,(H,22,23)
• InChIKey: YYMFKGVDTIPSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.961896
• LogD (pH = 7.4): -0.46441656
• Log P: 0.057495616
• 摩尔折射率: 111.7818 cm^3
• 极化性: 41.48998 Å^3
• 极化表面积: 72.54 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: 0.7
• LOG S: -2.59
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3