ethyl 2-{N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}acetate

• ChemBase编号: 367657
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(CC(=O)OCC)C)CCC1=O
• Canonical SMILES: CCOC(=O)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H28N2O4/c1-3-29-22(28)16-25(2)21(27)11-13-23(12-10-20(26)24-23)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: GTTAFMNUZCWJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}acetate
• 别名: ethyl N-methyl-N-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.310608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0312896
• LogD (pH = 7.4): 2.0312896
• Log P: 2.0312896
• 摩尔折射率: 110.3924 cm^3
• 极化性: 44.21905 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7