methyl 3-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)propanoate

• ChemBase编号: 471792
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C12(Oc3ccc(CCC(=O)OC)cc3)CN(CC1)CCC2
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C17H23NO3/c1-20-16(19)8-5-14-3-6-15(7-4-14)21-17-9-2-11-18(13-17)12-10-17/h3-4,6-7H,2,5,8-13H2,1H3
• InChIKey: YQCOZTUHLBTNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)propanoate
• IUPAC传统名: methyl 3-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)propanoate
• 别名: methyl 3-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0910544
• LogD (pH = 7.4): 0.0109048635
• Log P: 2.340198
• 摩尔折射率: 81.2152 cm^3
• 极化性: 32.091934 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6