3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 372668
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NCc2cnccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2cccnc2)CCC(=O)N1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-17-4-5-18(22)16(11-17)12-21(9-7-20(27)25-21)8-6-19(26)24-14-15-3-2-10-23-13-15/h2-5,10-11,13H,6-9,12,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: PYNJHOIMSXEOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.27104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2567436
• LogD (pH = 7.4): 1.3282686
• Log P: 1.3292829
• 摩尔折射率: 102.5785 cm^3
• 极化性: 39.490417 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.19
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7