7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 794503
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: N1(C(=O)c2nc[nH]c2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C19H22F2N4O/c20-15-3-2-14(8-16(15)21)10-24-6-1-4-19(11-24)5-7-25(12-19)18(26)17-9-22-13-23-17/h2-3,8-9,13H,1,4-7,10-12H2,(H,22,23)
• InChIKey: ILKLBVFWJBOJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-(1H-imidazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.882187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08585682
• LogD (pH = 7.4): 1.7338136
• Log P: 2.096278
• 摩尔折射率: 95.3396 cm^3
• 极化性: 35.603214 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3