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

• ChemBase编号: 390188
• 分子式: C28H39FN2O3
• 平均质量: 470.6192632
• 单一同位素质量: 470.29447134
• SMILES: C12(C(NC(=O)CCC3(NC(=O)CC3)Cc3cc(c(cc3)F)OC)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(C23CC4CC(C3)CC(C2)C4)(C)C)CCC(=O)N1
• InChI: InChI=1S/C28H39FN2O3/c1-26(2,27-14-19-10-20(15-27)12-21(11-19)16-27)30-24(32)6-8-28(9-7-25(33)31-28)17-18-4-5-22(29)23(13-18)34-3/h4-5,13,19-21H,6-12,14-17H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: FQDCQVNMHBGUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)propan-2-yl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(adamantan-1-yl)propan-2-yl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[1-(1-adamantyl)-1-methylethyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.9455228
• LogD (pH = 7.4): 3.9455233
• Log P: 3.9455235
• 摩尔折射率: 129.3643 cm^3
• 极化性: 50.684383 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.618686
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 4.64
• LOG S: -4.81
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3