1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 341815
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(CCNCc2cccnc2)CCC1=O
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-2-4-17(14-20)10-13-24-19(7-8-21(24)25)9-12-23-16-18-5-3-11-22-15-18/h2-6,11,14-15,19,23H,7-10,12-13,16H2,1H3
• InChIKey: XTGRGQBQJFDYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(3-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3668963
• LogD (pH = 7.4): -0.085834496
• Log P: 1.7616539
• 摩尔折射率: 102.7011 cm^3
• 极化性: 40.120667 Å^3
• 极化表面积: 54.46 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: 2.13
• LOG S: -2.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8