(2S)-2-[2-(3-hydroxyadamantan-1-yl)acetamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 325164
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H28N2O4/c22-19(26)17(6-13-1-3-16(24)4-2-13)23-18(25)11-20-7-14-5-15(8-20)10-21(27,9-14)12-20/h1-4,14-15,17,24,27H,5-12H2,(H2,22,26)(H,23,25)/t14?,15?,17-,20?,21?/m0/s1
• InChIKey: LDQAJUYBDDBVGT-YZFPHPHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(3-hydroxyadamantan-1-yl)acetamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[2-(3-hydroxyadamantan-1-yl)acetamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(3-hydroxy-1-adamantyl)acetyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503619
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0064595
• LogD (pH = 7.4): 1.0031152
• Log P: 1.0065027
• 摩尔折射率: 100.3391 cm^3
• 极化性: 39.426205 Å^3
• 极化表面积: 112.65 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: 4
• 质子供体: 4
• Log P: 1.13
• LOG S: -2.3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6