2-(adamantan-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 477979
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(=O)N(CCNC(=O)CC23CC4CC(C2)CC(C3)C4)CCN1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCN1CCNC1=O
• InChI: InChI=1S/C17H27N3O2/c21-15(18-1-3-20-4-2-19-16(20)22)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,21)(H,19,22)
• InChIKey: UKLIPIIGGPAGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.873783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.69328815
• LogD (pH = 7.4): 0.6932884
• Log P: 0.6932885
• 摩尔折射率: 83.5511 cm^3
• 极化性: 32.696167 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5