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

• ChemBase编号: 368252
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H34N2O3/c31-24-7-9-26(29-24,13-19-5-6-22-3-1-2-4-23(22)12-19)10-8-25(32)30-27-14-20-11-21(15-27)17-28(33,16-20)18-27/h1-6,12,20-21,33H,7-11,13-18H2,(H,29,31)(H,30,32)
• InChIKey: AWZCVPWQPCKCBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274684
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5303326
• LogD (pH = 7.4): 2.5303333
• Log P: 2.5303335
• 摩尔折射率: 127.1487 cm^3
• 极化性: 51.10622 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.63
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6