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

• ChemBase编号: 775790
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn(c1=O)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-3-9-25-11-6-16-17(22-14-21-16)20(25)7-12-24(13-8-20)19(27)15-5-4-10-23(2)18(15)26/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: NUYNARJVTQVXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({5-propyl-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-methyl-3-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-one
• 别名: 1-methyl-3-[(5-propyl-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: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2823927
• LogD (pH = 7.4): -0.7287158
• Log P: 0.021137347
• 摩尔折射率: 105.7381 cm^3
• 极化性: 39.65131 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: 0.11
• LOG S: -3.3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3