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

• ChemBase编号: 776811
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)C)F)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H25FN2O/c1-14-3-4-15(11-16(14)19)12-21-9-7-18(8-10-21)6-5-17(22)20(2)13-18/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: GQKNFVLLLYYWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.37739104
• LogD (pH = 7.4): 1.3817486
• Log P: 2.4553092
• 摩尔折射率: 87.0204 cm^3
• 极化性: 33.276333 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.46
• LOG S: -3.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2