N-methyl-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide

• ChemBase编号: 784588
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c(C(=O)NC)cccn1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1C(=O)NC)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-3-16(27)26-10-6-15-17(24-13-23-15)20(26)7-11-25(12-8-20)18-14(19(28)21-2)5-4-9-22-18/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,21,28)(H,23,24)
• InChIKey: ASIFOEYDMKCHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.342518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46761325
• LogD (pH = 7.4): 0.11912608
• Log P: 0.13343775
• 摩尔折射率: 107.35 cm^3
• 极化性: 39.847355 Å^3
• 极化表面积: 94.22 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: 0.11
• LOG S: -3.39
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3