2-(adamantan-1-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 771240
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C2N(C(=O)CC34CC5CC(C4)CC(C3)C5)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O2/c1-12-18(21-24-20-12)16-3-2-4-22(16)17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-16H,2-11H2,1H3
• InChIKey: MKYNAKJWQSQCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 3-[1-(1-adamantylacetyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0967326
• LogD (pH = 7.4): 2.0967343
• Log P: 2.0967343
• 摩尔折射率: 90.8919 cm^3
• 极化性: 34.980392 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3