N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide

• ChemBase编号: 798106
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: C1Cc2c(CC1)cccc2C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1cccc2c1CCCC2)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h3,5,7,14,17H,1-2,4,6,8-12H2,(H,19,21)
• InChIKey: UKUDKGCYXPIZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• 别名: (s)-n-(1-azabicyclo(2.2.2)oct-3-yl)-5,6,7,8-tetrahydro-1-Naphthalenecarboxamide

登记号

• CAS号: 135729-78-1

理论计算性质

• Acid pKa: 15.400473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49497995
• LogD (pH = 7.4): 2.2467752
• Log P: 2.8754654
• 摩尔折射率: 85.4856 cm^3
• 极化性: 32.604992 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%