5-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridine-2-carbonitrile

• ChemBase编号: 682784
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C#N)nc[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-2-17(27)26-8-5-16-18(24-13-23-16)20(26)6-9-25(10-7-20)19(28)14-3-4-15(11-21)22-12-14/h3-4,12-13H,2,5-10H2,1H3,(H,23,24)
• InChIKey: UFISMSGMAJDUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55799645
• LogD (pH = 7.4): -0.11553542
• Log P: -0.10344106
• 摩尔折射率: 102.8542 cm^3
• 极化性: 38.713306 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -3.12
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 2