5-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 314799
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(C(=O)CCC1CCNCC)Cc1cc(F)ccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cccc(c1)F
• InChI: InChI=1S/C15H21FN2O/c1-2-17-9-8-14-6-7-15(19)18(14)11-12-4-3-5-13(16)10-12/h3-5,10,14,17H,2,6-9,11H2,1H3
• InChIKey: KINLHPNRVXYYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 5-[2-(ethylamino)ethyl]-1-(3-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6078107
• LogD (pH = 7.4): -1.1408222
• Log P: 1.6233732
• 摩尔折射率: 73.9922 cm^3
• 极化性: 28.558105 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4