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

• ChemBase编号: 849624
• 分子式: C20H25F2N5O
• 平均质量: 389.4422064
• 单一同位素质量: 389.20271689
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ncc(cc1F)F)nc[nH]2)C
• InChI: InChI=1S/C20H25F2N5O/c1-13(2)11-27-6-3-16-18(25-12-24-16)20(27)4-7-26(8-5-20)19(28)17-15(22)9-14(21)10-23-17/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)
• InChIKey: CNXOXIUYFHSKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8055179
• LogD (pH = 7.4): 0.7613697
• Log P: 1.6427397
• 摩尔折射率: 102.4115 cm^3
• 极化性: 38.332966 Å^3
• 极化表面积: 65.12 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: 1.0
• LOG S: -2.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3