3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 607026
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC2CCCc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H29FN2O3/c1-31-22-15-17(9-10-20(22)26)16-25(14-12-24(30)28-25)13-11-23(29)27-21-8-4-6-18-5-2-3-7-19(18)21/h2-3,5,7,9-10,15,21H,4,6,8,11-14,16H2,1H3,(H,27,29)(H,28,30)
• InChIKey: KCEWKDGSVUALEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.619648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.535748
• LogD (pH = 7.4): 3.535748
• Log P: 3.5357482
• 摩尔折射率: 116.9172 cm^3
• 极化性: 45.079052 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: 3.58
• LOG S: -3.93
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6