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

• ChemBase编号: 643446
• 分子式: C27H37FN2O4
• 平均质量: 472.5920832
• 单一同位素质量: 472.27373589
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(C23CC4CC(C2)CC(C3)(C4)O)C)CCC(=O)N1
• InChI: InChI=1S/C27H37FN2O4/c1-17(25-11-19-9-20(12-25)15-27(33,14-19)16-25)29-23(31)5-7-26(8-6-24(32)30-26)13-18-3-4-21(28)22(10-18)34-2/h3-4,10,17,19-20,33H,5-9,11-16H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: BWDJMMLPOLLMFO-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-(3-hydroxyadamantan-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(3-hydroxyadamantan-1-yl)ethyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(3-hydroxy-1-adamantyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.467033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.349739
• LogD (pH = 7.4): 2.3497393
• Log P: 2.3497396
• 摩尔折射率: 126.4082 cm^3
• 极化性: 49.490753 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.96
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7