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

• ChemBase编号: 684847
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(cc1=O)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-3-7-25-8-4-16-18(23-13-22-16)20(25)5-9-24(10-6-20)19(27)15-12-21-14(2)11-17(15)26/h11-13H,3-10H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: FNUHPZNYLIKHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.064025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4125516
• LogD (pH = 7.4): -0.046948798
• Log P: 0.25642374
• 摩尔折射率: 106.2316 cm^3
• 极化性: 39.65131 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3