5-ethyl-1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 343342
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)ccc(c3)C)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-27-9-6-16-19(23-14-22-16)21(27)7-10-25(11-8-21)20(28)17-13-26-12-15(2)4-5-18(26)24-17/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: FFOVLYTZFCJEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93008286
• LogD (pH = 7.4): 0.5409422
• Log P: 0.98723793
• 摩尔折射率: 110.0596 cm^3
• 极化性: 40.863808 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2