1-[1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 775277
• 分子式: C19H21F2N5O2
• 平均质量: 389.3991464
• 单一同位素质量: 389.16633138
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncc(cc1F)F)nc[nH]2
• InChI: InChI=1S/C19H21F2N5O2/c1-2-15(27)26-6-3-14-17(24-11-23-14)19(26)4-7-25(8-5-19)18(28)16-13(21)9-12(20)10-22-16/h9-11H,2-8H2,1H3,(H,23,24)
• InChIKey: SVUKYMWJBBOPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(3,5-difluoropyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(3,5-difluoropyridin-2-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12868829
• LogD (pH = 7.4): 0.31377226
• Log P: 0.3258666
• 摩尔折射率: 97.5654 cm^3
• 极化性: 36.353897 Å^3
• 极化表面积: 82.19 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: -0.33
• LOG S: -3.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2