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

• ChemBase编号: 476095
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(Cc2c(F)cccc2)C(=O)CCC1CCNCc1cnccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccccc1F)CCNCc1cccnc1
• InChI: InChI=1S/C19H22FN3O/c20-18-6-2-1-5-16(18)14-23-17(7-8-19(23)24)9-11-22-13-15-4-3-10-21-12-15/h1-6,10,12,17,22H,7-9,11,13-14H2
• InChIKey: DNBGCZOFTVGQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3551822
• LogD (pH = 7.4): -0.07411389
• Log P: 1.7733659
• 摩尔折射率: 91.6993 cm^3
• 极化性: 35.406227 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7