(1S,5R)-N-[2-(4-fluorophenoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 501717
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)cccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Fc1ccc(cc1)Oc1ccccc1NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C21H22FN3O3/c22-15-8-10-17(11-9-15)28-19-7-2-1-6-18(19)24-21(27)25-12-14-4-3-5-16(13-25)23-20(14)26/h1-2,6-11,14,16H,3-5,12-13H2,(H,23,26)(H,24,27)/t14-,16+/m1/s1
• InChIKey: RCWWZPLHPWQCAI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[2-(4-fluorophenoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[2-(4-fluorophenoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[2-(4-fluorophenoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.750831
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9463139
• LogD (pH = 7.4): 2.946296
• Log P: 2.9463143
• 摩尔折射率: 103.0973 cm^3
• 极化性: 39.007683 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3