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

• ChemBase编号: 770068
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(=O)cc([nH]c1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(cc1=O)C)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-3-17(27)25-7-4-15-18(23-12-22-15)20(25)5-8-24(9-6-20)19(28)14-11-21-13(2)10-16(14)26/h10-12H,3-9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: RSLHWDQHICYQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.921237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1500318
• LogD (pH = 7.4): -0.7075786
• Log P: -0.6954764
• 摩尔折射率: 105.8571 cm^3
• 极化性: 39.445316 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.41
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2