2-(adamantan-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 339651
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H34N2O/c24-20(23-7-3-19(4-8-23)22-5-1-2-6-22)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-19H,1-15H2
• InChIKey: MOYOGWXUWKOQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.045844
• LogD (pH = 7.4): 0.056046788
• Log P: 2.3854237
• 摩尔折射率: 97.5452 cm^3
• 极化性: 38.502 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3