2-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702736
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CC2(CCNCC2)CCC1=O)C
• InChI: InChI=1S/C17H23FN2O/c1-13-2-3-15(18)10-14(13)11-20-12-17(5-4-16(20)21)6-8-19-9-7-17/h2-3,10,19H,4-9,11-12H2,1H3
• InChIKey: NTRKRSQOYFPWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(5-fluoro-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1477418
• LogD (pH = 7.4): -0.46037108
• Log P: 2.0722613
• 摩尔折射率: 81.7257 cm^3
• 极化性: 31.43532 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: 2.29
• LOG S: -3.27
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2