1-[2-(dimethylamino)ethyl]-N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 461168
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CC(C(=O)NCC2(C3CC4CC2CC(C3)C4)O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCC1(O)C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C20H33N3O3/c1-22(2)3-4-23-11-15(10-18(23)24)19(25)21-12-20(26)16-6-13-5-14(8-16)9-17(20)7-13/h13-17,26H,3-12H2,1-2H3,(H,21,25)
• InChIKey: WZUBUHKYWZGCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(2-hydroxy-2-adamantyl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9871097
• LogD (pH = 7.4): -1.2317957
• Log P: -0.13243401
• 摩尔折射率: 99.6106 cm^3
• 极化性: 39.230312 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6