6-methyl-3-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 399539
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc([nH]c1=O)C)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-3-16(26)25-9-6-15-17(22-12-21-15)20(25)7-10-24(11-8-20)19(28)14-5-4-13(2)23-18(14)27/h4-5,12H,3,6-11H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: PUIZVBDAWIHDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.740627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4069237
• LogD (pH = 7.4): -0.9646318
• Log P: -0.9523662
• 摩尔折射率: 106.286 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: -0.64
• LOG S: -2.76
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2