4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 733658
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1c(c(ncc1)OC)C#N)CC2
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-15(12-22)17(4-8-23-19)26-10-6-21(7-11-26)18-16(24-13-25-18)5-9-27(21)20(28)14-2-3-14/h4,8,13-14H,2-3,5-7,9-11H2,1H3,(H,24,25)
• InChIKey: NLYGABWWHWDRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38019145
• LogD (pH = 7.4): 0.8246864
• Log P: 0.8368067
• 摩尔折射率: 108.332 cm^3
• 极化性: 40.638233 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 1.64
• LOG S: -3.73
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3