N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 344291
• 分子式: C30H44N2O4
• 平均质量: 496.68136
• 单一同位素质量: 496.3301079
• SMILES: C12(CC(NC(=O)CCC3(NC(=O)CC3)Cc3cc(c(cc3)OC)OC)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC(CC23CC4CC(C3)CC(C2)C4)(C)C)CCC(=O)N1
• InChI: InChI=1S/C30H44N2O4/c1-28(2,19-29-15-21-11-22(16-29)13-23(12-21)17-29)31-26(33)7-9-30(10-8-27(34)32-30)18-20-5-6-24(35-3)25(14-20)36-4/h5-6,14,21-23H,7-13,15-19H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: ASUAUJYUAYMHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(1-adamantyl)-1,1-dimethylethyl]-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.131733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9338112
• LogD (pH = 7.4): 3.9338114
• Log P: 3.9338114
• 摩尔折射率: 140.3661 cm^3
• 极化性: 55.38049 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.83
• LOG S: -4.3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8