7-[(4-fluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 564328
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H23FN4O/c20-16-4-2-15(3-5-16)12-24-10-1-6-19(18(24)25)7-11-23(14-19)13-17-21-8-9-22-17/h2-5,8-9H,1,6-7,10-14H2,(H,21,22)
• InChIKey: PIHUCUSTXJJDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.6184845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5135554
• LogD (pH = 7.4): 1.0963967
• Log P: 1.6884232
• 摩尔折射率: 94.3244 cm^3
• 极化性: 36.089497 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4