N-(cyclopropylmethyl)-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-propylpropanamide

• ChemBase编号: 342692
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N(CC2CC2)CCC)CCC1=O
• Canonical SMILES: CCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C22H31FN2O3/c1-3-12-25(15-16-4-5-16)21(27)9-11-22(10-8-20(26)24-22)14-17-6-7-18(28-2)13-19(17)23/h6-7,13,16H,3-5,8-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: NHENQVMAGXLEIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7060645
• LogD (pH = 7.4): 2.7060657
• Log P: 2.706066
• 摩尔折射率: 106.2341 cm^3
• 极化性: 41.106384 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7