6-{1-azabicyclo[3.2.1]octan-5-yloxy}-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 744694
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c12c(cc(OC34CN(CC3)CCC4)cc2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c1ccc(c2)OC12CCCN(C2)CC1
• InChI: InChI=1S/C17H21NO2/c19-16-4-1-3-13-11-14(5-6-15(13)16)20-17-7-2-9-18(12-17)10-8-17/h5-6,11H,1-4,7-10,12H2
• InChIKey: XTILBJCJCDQCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-azabicyclo[3.2.1]octan-5-yloxy}-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 6-{1-azabicyclo[3.2.1]octan-5-yloxy}-3,4-dihydro-2H-naphthalen-1-one
• 别名: 6-(1-azabicyclo[3.2.1]oct-5-yloxy)-3,4-dihydronaphthalen-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.864632
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7211313
• LogD (pH = 7.4): 0.92072934
• Log P: 2.419866
• 摩尔折射率: 78.8062 cm^3
• 极化性: 30.649971 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.76
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2