1'-(4,6-dimethylpyridine-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 594067
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(cc(nc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1C)C)nc[nH]2)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)13-27-8-5-19-20(25-14-24-19)22(27)6-9-26(10-7-22)21(28)18-12-23-17(4)11-16(18)3/h11-12,14-15H,5-10,13H2,1-4H3,(H,24,25)
• InChIKey: ILPQXORSGZUYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1138337
• LogD (pH = 7.4): 0.6568039
• Log P: 1.616277
• 摩尔折射率: 111.9834 cm^3
• 极化性: 42.44448 Å^3
• 极化表面积: 65.12 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: 1.77
• LOG S: -3.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3