1-methyl-4-({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: 556614
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(=O)n(cc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccn(c(=O)c1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-3-8-25-10-5-16-18(22-14-21-16)20(25)6-11-24(12-7-20)19(27)15-4-9-23(2)17(26)13-15/h4,9,13-14H,3,5-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: DRNCWLQIPJTOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({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-4-({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-4-[(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): -2.4345825
• LogD (pH = 7.4): -0.88090503
• Log P: -0.13105187
• 摩尔折射率: 105.663 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