1-(2-phenylethyl)-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 754448
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)CC(C1)NCc1c2ncccc2ccc1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O/c26-21-14-20(16-25(21)13-11-17-6-2-1-3-7-17)24-15-19-9-4-8-18-10-5-12-23-22(18)19/h1-10,12,20,24H,11,13-16H2
• InChIKey: GADZLFPEDFCSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2-phenylethyl)-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(2-phenylethyl)-4-[(8-quinolinylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.038557943
• LogD (pH = 7.4): 1.6526108
• Log P: 2.9460313
• 摩尔折射率: 102.6957 cm^3
• 极化性: 41.503254 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6