1-[2-(dimethylamino)ethyl]-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 362510
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N(Cc2c3c(ccc2)cccc3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C21H27N3O2/c1-22(2)11-12-24-15-18(13-20(24)25)21(26)23(3)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,18H,11-15H2,1-3H3
• InChIKey: XGAOQQPIHRZOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-(1-naphthylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4589529
• LogD (pH = 7.4): 0.29636106
• Log P: 1.3957226
• 摩尔折射率: 103.938 cm^3
• 极化性: 41.321632 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6