4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 568651
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)NCC)CN(Cc2cc(c(c(c2)C)OC(=O)C)C)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H26N2O3/c1-5-19-18(22)16-6-7-20(11-16)10-15-8-12(2)17(13(3)9-15)23-14(4)21/h8-9,16H,5-7,10-11H2,1-4H3,(H,19,22)
• InChIKey: YFEUAWQJQYYNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.787854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1020037
• LogD (pH = 7.4): 0.48399612
• Log P: 2.1067371
• 摩尔折射率: 90.9099 cm^3
• 极化性: 35.020657 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6