1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 543453
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CCC1=CCCCC1
• Canonical SMILES: O=C1CCC(N1CCC1=CCCCC1)CCNCc1ccccc1F
• InChI: InChI=1S/C21H29FN2O/c22-20-9-5-4-8-18(20)16-23-14-12-19-10-11-21(25)24(19)15-13-17-6-2-1-3-7-17/h4-6,8-9,19,23H,1-3,7,10-16H2
• InChIKey: LMZBVRYDNILKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-cyclohexen-1-yl)ethyl]-5-{2-[(2-fluorobenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30380866
• LogD (pH = 7.4): 1.7752733
• Log P: 3.341884
• 摩尔折射率: 100.5166 cm^3
• 极化性: 38.63308 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8