1-(2-{5-acetyl-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: 607473
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cn1ccc(=O)cc1)CC2
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H23N5O3/c1-14(25)24-9-4-16-18(21-13-20-16)19(24)5-10-23(11-6-19)17(27)12-22-7-2-15(26)3-8-22/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,20,21)
• InChIKey: NODLQBLLUXSJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-acetyl-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-acetyl-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-acetyl-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: 12.349972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7788534
• LogD (pH = 7.4): -1.3363912
• Log P: -1.3242968
• 摩尔折射率: 100.7161 cm^3
• 极化性: 37.612118 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.86
• LOG S: -2.47
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2