3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 324923
• 分子式: C22H32FN3O4
• 平均质量: 421.5055832
• 单一同位素质量: 421.23768474
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCCN2CCOCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCN2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C22H32FN3O4/c1-29-18-4-3-17(19(23)15-18)16-22(8-6-21(28)25-22)7-5-20(27)24-9-2-10-26-11-13-30-14-12-26/h3-4,15H,2,5-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GUQYOPARSUTHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.453935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83057797
• LogD (pH = 7.4): 0.5359239
• Log P: 0.682586
• 摩尔折射率: 112.0818 cm^3
• 极化性: 43.357086 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -0.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9