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

• ChemBase编号: 555503
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1ncccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(CCNCc2ccccn2)CCC1=O
• InChI: InChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3
• InChIKey: YZEUHQXHGWIZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(3-methoxyphenyl)ethyl]-5-{2-[(2-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): -0.95061135
• LogD (pH = 7.4): 0.7271731
• Log P: 1.8431258
• 摩尔折射率: 102.1789 cm^3
• 极化性: 40.121513 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: -2.49
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8