1-[2-(3,4-dimethoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 585392
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(CCNCc3cccnc3)CCC2=O)ccc1OC
• InChI: InChI=1S/C22H29N3O3/c1-27-20-7-5-17(14-21(20)28-2)10-13-25-19(6-8-22(25)26)9-12-24-16-18-4-3-11-23-15-18/h3-5,7,11,14-15,19,24H,6,8-10,12-13,16H2,1-2H3
• InChIKey: IJDZWNYPYLARFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-{2-[(3-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5245676
• LogD (pH = 7.4): -0.24350576
• Log P: 1.6039827
• 摩尔折射率: 109.1643 cm^3
• 极化性: 42.63511 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8