1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 435314
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCC1CCNCC)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNCCC1CCC(=O)N1CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H28N2O3/c1-4-19-11-9-15-6-8-18(21)20(15)12-10-14-5-7-16(22-2)17(13-14)23-3/h5,7,13,15,19H,4,6,8-12H2,1-3H3
• InChIKey: KVCMLXHWSRRRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(ethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7771943
• LogD (pH = 7.4): -1.3102115
• Log P: 1.4539899
• 摩尔折射率: 91.4572 cm^3
• 极化性: 35.783825 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5