2-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyridin-3-ol

• ChemBase编号: 560579
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)12-25-9-5-15-18(23-13-22-15)20(25)6-10-24(11-7-20)19(27)17-16(26)4-3-8-21-17/h3-4,8,13-14,26H,5-7,9-12H2,1-2H3,(H,22,23)
• InChIKey: LMNGIWJVTOHICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.39623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6177097
• LogD (pH = 7.4): 0.79859346
• Log P: 0.9063788
• 摩尔折射率: 103.9596 cm^3
• 极化性: 39.53966 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3