N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 532638
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)C)C(=O)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C(N1CCCC1=O)C)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c1-16(25-12-3-5-20(25)26)21(27)24(15-18-4-2-11-23-14-18)13-10-17-6-8-19(22)9-7-17/h2,4,6-9,11,14,16H,3,5,10,12-13,15H2,1H3
• InChIKey: MQYNBVFYKUYNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9215871
• LogD (pH = 7.4): 1.9928511
• Log P: 1.9938608
• 摩尔折射率: 101.3884 cm^3
• 极化性: 38.79008 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.78
• LOG S: -2.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7