N-(2,3-dihydro-1H-inden-2-yl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 407737
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NC2Cc3c(C2)cccc3)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NC2Cc3c(C2)cccc3)CCC(=O)N1)F
• InChI: InChI=1S/C24H27FN2O3/c1-30-20-6-7-21(25)18(14-20)15-24(11-9-23(29)27-24)10-8-22(28)26-19-12-16-4-2-3-5-17(16)13-19/h2-7,14,19H,8-13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: UDQVWHDBIOYYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.520211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.935272
• LogD (pH = 7.4): 2.9352717
• Log P: 2.935272
• 摩尔折射率: 112.4702 cm^3
• 极化性: 43.317036 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.83
• LOG S: -3.66
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6