ethyl 2-({3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}amino)acetate

• ChemBase编号: 514836
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2cc(NCC(=O)OCC)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H24N2O4/c1-2-24-17(22)11-19-13-5-3-4-12(8-13)18(23)20-14-6-7-15(20)10-16(21)9-14/h3-5,8,14-16,19,21H,2,6-7,9-11H2,1H3/t14-,15+,16+
• InChIKey: GKEMCWDRAAFLAN-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}amino)acetate
• 别名: ethyl [(3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5680699
• LogD (pH = 7.4): 0.5680926
• Log P: 0.5680929
• 摩尔折射率: 91.3316 cm^3
• 极化性: 34.517822 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.36
• LOG S: -1.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6