2-{5-[1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 708830
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)C23CC4(CC(C2)(CC(C3)C4)C)C)CCC1
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C24H30N4O2/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)21(29)28-9-5-7-18(28)20-26-19(27-30-20)17-6-3-4-8-25-17/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3
• InChIKey: WDRKOKUYGVEPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(5-{1-[(3,5-dimethyl-1-adamantyl)carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5345817
• LogD (pH = 7.4): 4.5346694
• Log P: 4.5346704
• 摩尔折射率: 123.6783 cm^3
• 极化性: 44.43011 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3