8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585549
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(F)cc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H27FN4O/c22-18-4-2-17(3-5-18)13-25-10-1-8-21(14-25)9-6-20(27)26(15-21)11-7-19-12-23-16-24-19/h2-5,12,16H,1,6-11,13-15H2,(H,23,24)
• InChIKey: LAYVMHJPPFFEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-fluorobenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.504733
• LogD (pH = 7.4): 1.0026482
• Log P: 2.022283
• 摩尔折射率: 103.5698 cm^3
• 极化性: 39.76603 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5