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

• ChemBase编号: 531586
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(=O)[nH]c(cc1)C)CC2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25N5O3/c1-13-2-5-15(18(27)24-13)20(29)25-10-7-21(8-11-25)17-16(22-12-23-17)6-9-26(21)19(28)14-3-4-14/h2,5,12,14H,3-4,6-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: KPGLTJGOHUEEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-6-methylpyridin-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): -1.3276618
• LogD (pH = 7.4): -0.8853713
• Log P: -0.8731058
• 摩尔折射率: 109.0583 cm^3
• 极化性: 40.561195 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: -0.8
• LOG S: -2.71
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2