8-{[4-(2-fluorophenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 744183
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: N1C(=O)CC2(C1)CCN(Cc1ccc(c3c(F)cccc3)cc1)CC2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O/c22-19-4-2-1-3-18(19)17-7-5-16(6-8-17)14-24-11-9-21(10-12-24)13-20(25)23-15-21/h1-8H,9-15H2,(H,23,25)
• InChIKey: OUQXJERSGDWWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2-fluorophenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(2-fluorophenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2'-fluoro-4-biphenylyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.793097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.33129352
• LogD (pH = 7.4): 1.2077359
• Log P: 2.9208684
• 摩尔折射率: 97.6177 cm^3
• 极化性: 38.78727 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3