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

• ChemBase编号: 551153
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2
• InChI: InChI=1S/C18H21N5O3/c1-12(24)23-7-4-14-16(21-11-20-14)18(23)5-8-22(9-6-18)17(26)13-2-3-15(25)19-10-13/h2-3,10-11H,4-9H2,1H3,(H,19,25)(H,20,21)
• InChIKey: FPXZZIQGWCSXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-acetyl-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: 5-({5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 5-[(5-acetyl-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: 10.579736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4617248
• LogD (pH = 7.4): -2.0195084
• Log P: -2.007164
• 摩尔折射率: 95.7649 cm^3
• 极化性: 35.780094 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.6
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 1