N-(adamantan-1-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 428567
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H31N3O2/c1-21-4-3-20-18(24)16(21)8-17(23)22(2)12-19-9-13-5-14(10-19)7-15(6-13)11-19/h13-16H,3-12H2,1-2H3,(H,20,24)
• InChIKey: IRVPJLNWHMZTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(1-adamantylmethyl)-N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.15148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17578086
• LogD (pH = 7.4): 0.8496662
• Log P: 0.90661275
• 摩尔折射率: 93.152 cm^3
• 极化性: 36.756065 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.9
• LOG S: -1.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4