2-(dimethylamino)-2-(4-fluorophenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 379293
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C19H28FN3O/c1-21(2)17(15-4-6-16(20)7-5-15)18(24)23-12-9-19(10-13-23)8-11-22(3)14-19/h4-7,17H,8-14H2,1-3H3
• InChIKey: RMTAXWQOCNLNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1613765
• LogD (pH = 7.4): -0.43925673
• Log P: 1.7795684
• 摩尔折射率: 95.1982 cm^3
• 极化性: 36.717796 Å^3
• 极化表面积: 26.79 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: 2.61
• LOG S: -3.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3