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

• ChemBase编号: 380248
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCC1CCNCC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O3/c1-4-18-10-9-14-6-8-17(20)19(14)12-13-5-7-15(21-2)16(11-13)22-3/h5,7,11,14,18H,4,6,8-10,12H2,1-3H3
• InChIKey: STRLDGYPOCZRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• 别名: 1-(3,4-dimethoxybenzyl)-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): -2.0658553
• LogD (pH = 7.4): -1.5988667
• Log P: 1.1653287
• 摩尔折射率: 86.7022 cm^3
• 极化性: 33.94086 Å^3
• 极化表面积: 50.8 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: 1.3
• LOG S: -1.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4