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

• ChemBase编号: 790017
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H21NO3/c1-12-2-9-18(23-12)13-3-5-14(6-4-13)19(22)20-15-7-8-16(20)11-17(21)10-15/h2-6,9,15-17,21H,7-8,10-11H2,1H3/t15-,16+,17+
• InChIKey: GFEYGIYEMUKXOT-FVQHAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0216627
• LogD (pH = 7.4): 2.0216627
• Log P: 2.0216627
• 摩尔折射率: 88.2123 cm^3
• 极化性: 34.790874 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 1.8
• LOG S: -3.01
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2