1-[2-(4-fluorophenyl)ethyl]-4-[(pyridin-2-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 789165
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)CC(C1)NCc1ncccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NCc1ccccn1
• InChI: InChI=1S/C18H20FN3O/c19-15-6-4-14(5-7-15)8-10-22-13-17(11-18(22)23)21-12-16-3-1-2-9-20-16/h1-7,9,17,21H,8,10-13H2
• InChIKey: LJTDIHQZBZKPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-4-[(pyridin-2-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-4-[(pyridin-2-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-4-[(2-pyridinylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11370932
• LogD (pH = 7.4): 1.481812
• Log P: 1.794878
• 摩尔折射率: 86.3117 cm^3
• 极化性: 33.569454 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: 2.63
• LOG S: -2.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6