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

• ChemBase编号: 531265
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CC(C(=O)NCCc2c3c(ccc2OC)cccc3)C1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)C1CC(=O)N(C1)CCN(C)C)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-24(2)12-13-25-15-17(14-21(25)26)22(27)23-11-10-19-18-7-5-4-6-16(18)8-9-20(19)28-3/h4-9,17H,10-15H2,1-3H3,(H,23,27)
• InChIKey: GOGGLPQBFPUGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.798238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.551639
• LogD (pH = 7.4): 0.20367494
• Log P: 1.3030366
• 摩尔折射率: 110.2595 cm^3
• 极化性: 43.823112 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8