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

• ChemBase编号: 392017
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC23CC4CC(C2)CC(C3)(C4)O)CCC(=O)N1
• InChI: InChI=1S/C25H33FN2O4/c1-32-20-9-16(2-3-19(20)26)10-23(6-4-21(29)27-23)7-5-22(30)28-24-11-17-8-18(12-24)14-25(31,13-17)15-24/h2-3,9,17-18,31H,4-8,10-15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: NJNORIOEKFEVFN-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-(3-hydroxyadamantan-1-yl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-hydroxyadamantan-1-yl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-hydroxy-1-adamantyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.583488
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5258865
• LogD (pH = 7.4): 1.5258871
• Log P: 1.5258874
• 摩尔折射率: 117.3781 cm^3
• 极化性: 45.822758 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6