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

• ChemBase编号: 821209
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)13-26-9-6-18-19(24-14-23-18)21(26)7-10-25(11-8-21)20(27)17-5-4-16(3)22-12-17/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: GCDVKRFWQULFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4402356
• LogD (pH = 7.4): 0.15421757
• Log P: 1.1028556
• 摩尔折射率: 106.9422 cm^3
• 极化性: 40.68066 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: 1.31
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3