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

• ChemBase编号: 474654
• 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)Cn1ccc(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1ccc(=O)cc1
• InChI: InChI=1S/C21H25N5O3/c27-16-3-8-24(9-4-16)13-18(28)25-11-6-21(7-12-25)19-17(22-14-23-19)5-10-26(21)20(29)15-1-2-15/h3-4,8-9,14-15H,1-2,5-7,10-13H2,(H,22,23)
• InChIKey: LWDQBBWFYGEYER-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)-1,4-dihydropyridin-4-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-4-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-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.349967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99905413
• LogD (pH = 7.4): -0.55659485
• Log P: -0.5445006
• 摩尔折射率: 108.1153 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: -0.5
• LOG S: -2.97
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3