1-cyclopropyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 731694
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c2c(ccc1OC)cccc2)C1CC1
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)C1CC(=O)N(C1)C1CC1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-26-19-9-6-14-4-2-3-5-17(14)18(19)10-11-22-21(25)15-12-20(24)23(13-15)16-7-8-16/h2-6,9,15-16H,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: NRLSMOHUQVTNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(2-methoxy-1-naphthyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7499565
• LogD (pH = 7.4): 1.7499565
• Log P: 1.7499565
• 摩尔折射率: 99.4516 cm^3
• 极化性: 39.721462 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6