2-{1-[2-(adamantan-1-yl)acetyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 794033
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N3O3/c1-20-16(23)7-15-18(25)21-2-3-22(15)17(24)11-19-8-12-4-13(9-19)6-14(5-12)10-19/h12-15H,2-11H2,1H3,(H,20,23)(H,21,25)
• InChIKey: MZMGDTUHKXYYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(adamantan-1-yl)acetyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[2-(adamantan-1-yl)acetyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(1-adamantylacetyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.224744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019696662
• LogD (pH = 7.4): 0.019697638
• Log P: 0.019697709
• 摩尔折射率: 92.6358 cm^3
• 极化性: 36.470757 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4