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

• ChemBase编号: 466551
• 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)Cn1c(=O)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1ccccc1=O
• InChI: InChI=1S/C21H25N5O3/c27-17-3-1-2-9-25(17)13-18(28)24-11-7-21(8-12-24)19-16(22-14-23-19)6-10-26(21)20(29)15-4-5-15/h1-3,9,14-15H,4-8,10-13H2,(H,22,23)
• InChIKey: NTUYKBVBAKPOIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4153157
• LogD (pH = 7.4): -0.97285646
• Log P: -0.9607622
• 摩尔折射率: 108.1462 cm^3
• 极化性: 40.561195 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -3.03
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3