ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate

• ChemBase编号: 350695
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCCC(=O)OCC)CCC1=O
• Canonical SMILES: CCOC(=O)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H30N2O6/c1-4-29-20(26)9-12-22-18(24)7-10-21(11-8-19(25)23-21)14-15-5-6-16(27-2)17(13-15)28-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: VLVMYYZXFPMBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate
• IUPAC传统名: ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate
• 别名: ethyl N-{3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.844201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7398069
• LogD (pH = 7.4): 0.7398069
• Log P: 0.739807
• 摩尔折射率: 106.6713 cm^3
• 极化性: 41.81618 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.69
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8