5-[2-(ethylamino)ethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 407930
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CCC1CCNCC)[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: CCNCCC1CCC(=O)N1[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C17H26N2O2/c1-4-18-12-11-15-7-10-17(20)19(15)13(2)14-5-8-16(21-3)9-6-14/h5-6,8-9,13,15,18H,4,7,10-12H2,1-3H3/t13-,15?/m1/s1
• InChIKey: ACXQHNFDJRIACK-AFYYWNPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4916087
• LogD (pH = 7.4): -1.0246148
• Log P: 1.739575
• 摩尔折射率: 84.6578 cm^3
• 极化性: 33.26491 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4