N-[1-(3-hydroxyadamantan-1-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 359790
• 分子式: C30H38N2O3
• 平均质量: 474.63432
• 单一同位素质量: 474.28824309
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NC(C12CC3CC(C1)CC(C2)(C3)O)C)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H38N2O3/c1-20(28-14-21-13-22(15-28)17-30(35,16-21)19-28)31-26(33)9-11-29(12-10-27(34)32-29)18-24-7-4-6-23-5-2-3-8-25(23)24/h2-8,20-22,35H,9-19H2,1H3,(H,31,33)(H,32,34)
• InChIKey: INNCTOWAXQXXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.178665
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.354185
• LogD (pH = 7.4): 3.3541856
• Log P: 3.3541856
• 摩尔折射率: 136.1788 cm^3
• 极化性: 54.795296 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.54
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7