N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 748867
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)CN1CC2(CC1=O)CCN(CC2)C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(17-7-5-6-8-18(17)27-4)23(3)20(26)14-24-15-21(13-19(24)25)9-11-22(2)12-10-21/h5-8,16H,9-15H2,1-4H3
• InChIKey: IQAMOABLOJNRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.433157
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.418458
• LogD (pH = 7.4): -0.78331417
• Log P: 0.73191386
• 摩尔折射率: 105.744 cm^3
• 极化性: 41.11188 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5