N-[2-(adamantan-1-yl)ethyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 355058
• 分子式: C28H40N2O3
• 平均质量: 452.6288
• 单一同位素质量: 452.30389315
• SMILES: C12(CC3CC(C2)CC(C1)C3)CCN(C(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N(CCC23CC4CC(C3)CC(C2)C4)C)CCC(=O)N1
• InChI: InChI=1S/C28H40N2O3/c1-30(11-10-27-16-21-12-22(17-27)14-23(13-21)18-27)26(32)7-9-28(8-6-25(31)29-28)19-20-4-3-5-24(15-20)33-2/h3-5,15,21-23H,6-14,16-19H2,1-2H3,(H,29,31)
• InChIKey: QCPXOVJPVQBHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6180067
• LogD (pH = 7.4): 3.618007
• Log P: 3.6180072
• 摩尔折射率: 129.7426 cm^3
• 极化性: 51.019165 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8