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

• ChemBase编号: 420378
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H19F2N5O/c1-23-5-2-13-15(22-10-21-13)17(23)3-6-24(7-4-17)16(25)14-12(19)8-11(18)9-20-14/h8-10H,2-7H2,1H3,(H,21,22)
• InChIKey: YDAHIKMHCBTWIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2551072
• LogD (pH = 7.4): 0.10332925
• Log P: 0.39843643
• 摩尔折射率: 88.6673 cm^3
• 极化性: 32.857403 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.41
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1