8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 554738
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(c(cc1)C)F)C)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H25FN2O/c1-13-4-5-15(14(2)17(13)19)11-21-8-6-18(7-9-21)10-16(22)20(3)12-18/h4-5H,6-12H2,1-3H3
• InChIKey: AFWHOKOIAMJLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-fluoro-2,4-dimethylbenzyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4113028
• LogD (pH = 7.4): 1.325306
• Log P: 2.524162
• 摩尔折射率: 87.4606 cm^3
• 极化性: 33.20161 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: 2.7
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2