1-[(3-fluorophenyl)methyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one

• ChemBase编号: 378262
• 分子式: C15H18F4N2O
• 平均质量: 318.3098328
• 单一同位素质量: 318.13552609
• SMILES: N1(C(=O)CC(C1)NCCCC(F)(F)F)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCCCC(F)(F)F
• InChI: InChI=1S/C15H18F4N2O/c16-12-4-1-3-11(7-12)9-21-10-13(8-14(21)22)20-6-2-5-15(17,18)19/h1,3-4,7,13,20H,2,5-6,8-10H2
• InChIKey: SYZBNEBMJSERNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(4,4,4-trifluorobutyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7251216
• LogD (pH = 7.4): 0.4448723
• Log P: 2.432005
• 摩尔折射率: 74.2801 cm^3
• 极化性: 27.936602 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6