1-cyclopentyl-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 405764
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(c(OC)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1c(CCNC(=O)C2CC(=O)N(C2)C2CCCC2)cccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-25-17-9-5-6-14(19(17)26-2)10-11-21-20(24)15-12-18(23)22(13-15)16-7-3-4-8-16/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,21,24)
• InChIKey: HELSIVKEQFDHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.482964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4919457
• LogD (pH = 7.4): 1.4919459
• Log P: 1.4919459
• 摩尔折射率: 98.6666 cm^3
• 极化性: 38.437874 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7