(1R,5S,8R)-3-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 404630
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H23NO2/c1-13-2-9-18(22-13)15-5-3-14(4-6-15)10-20-11-16-7-8-17(12-20)19(16)21/h2-6,9,16-17,19,21H,7-8,10-12H2,1H3/t16-,17+,19+
• InChIKey: WAHQTCOBJATLMS-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[4-(5-methyl-2-furyl)benzyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66125524
• LogD (pH = 7.4): 0.81766194
• Log P: 2.6346567
• 摩尔折射率: 88.0324 cm^3
• 极化性: 35.359142 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.8
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3