8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 726848
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C19H26FN3O2/c1-21(2)17(14-6-4-5-7-15(14)20)18(25)23-10-8-19(9-11-23)12-16(24)22(3)13-19/h4-7,17H,8-13H2,1-3H3
• InChIKey: DRHMOZXIJVTEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(dimethylamino)(2-fluorophenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.044716198
• LogD (pH = 7.4): 0.7936765
• Log P: 0.8276683
• 摩尔折射率: 94.8237 cm^3
• 极化性: 36.425083 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3