9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 752968
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)C)CC2
• Canonical SMILES: O=C1CCC2(CN1)CCN(CC2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H23FN2O/c1-13-10-15(18)3-2-14(13)11-20-8-6-17(7-9-20)5-4-16(21)19-12-17/h2-3,10H,4-9,11-12H2,1H3,(H,19,21)
• InChIKey: ITCTVZQXWJLCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.60203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82468045
• LogD (pH = 7.4): 0.86668134
• Log P: 2.2316332
• 摩尔折射率: 82.1237 cm^3
• 极化性: 31.435768 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2