N-[(1-ethylpyrrolidin-3-yl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 680066
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C19H32N2O2/c1-2-21-4-3-14(12-21)11-20-17(22)10-18-6-15-5-16(7-18)9-19(23,8-15)13-18/h14-16,23H,2-13H2,1H3,(H,20,22)
• InChIKey: RJHZLQOTAALDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.081331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4783735
• LogD (pH = 7.4): -1.0658683
• Log P: 0.85513973
• 摩尔折射率: 91.6564 cm^3
• 极化性: 36.162098 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5