1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one

• ChemBase编号: 580143
• 分子式: C15H17ClFNO
• 平均质量: 281.7529832
• 单一同位素质量: 281.09827007
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C15H17ClFNO/c1-15(11-3-4-11)7-14(19)18(9-15)8-10-2-5-12(17)6-13(10)16/h2,5-6,11H,3-4,7-9H2,1H3
• InChIKey: BDRFPAUPLPKEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one
• 别名: 1-(2-chloro-4-fluorobenzyl)-4-cyclopropyl-4-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1261218
• LogD (pH = 7.4): 3.126122
• Log P: 3.126122
• 摩尔折射率: 73.0055 cm^3
• 极化性: 28.215338 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.7
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3