N-[(2-hydroxyadamantan-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 604831
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(C2CC3CC1CC(C2)C3)O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H33N3O3/c1-12(2)23-4-3-21-19(25)17(23)10-18(24)22-11-20(26)15-6-13-5-14(8-15)9-16(20)7-13/h12-17,26H,3-11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: AYAJOQPQFPLXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxyadamantan-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-hydroxyadamantan-2-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(2-hydroxy-2-adamantyl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.780237
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1644057
• LogD (pH = 7.4): 0.26387894
• Log P: 0.43989933
• 摩尔折射率: 98.8703 cm^3
• 极化性: 39.230312 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.9
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5