N-[2-(adamantan-1-yl)propan-2-yl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 317590
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C12(C(NC(=O)CC3C(=O)NCCN3C)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CC1N(C)CCNC1=O
• InChI: InChI=1S/C20H33N3O2/c1-19(2,20-10-13-6-14(11-20)8-15(7-13)12-20)22-17(24)9-16-18(25)21-4-5-23(16)3/h13-16H,4-12H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: FNGQFDBFEHMTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)propan-2-yl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(adamantan-1-yl)propan-2-yl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[1-(1-adamantyl)-1-methylethyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4771636
• LogD (pH = 7.4): 1.3433431
• Log P: 1.3800883
• 摩尔折射率: 97.3123 cm^3
• 极化性: 38.595695 Å^3
• 极化表面积: 61.44 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: 3.23
• LOG S: -1.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4