(1R,5S)-N-[4-(pyridin-3-yloxy)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 427427
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)Nc2ccc(Oc3cnccc3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c23-19(22-13-14-3-1-4-16(22)11-14)21-15-6-8-17(9-7-15)24-18-5-2-10-20-12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H,21,23)/t14-,16+/m1/s1
• InChIKey: TYKRMDMXZUXLPZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[4-(pyridin-3-yloxy)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-(pyridin-3-yloxy)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1R*,5S*)-N-[4-(pyridin-3-yloxy)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.853174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8061838
• LogD (pH = 7.4): 2.8528817
• Log P: 2.8535194
• 摩尔折射率: 92.6282 cm^3
• 极化性: 35.361847 Å^3
• 极化表面积: 54.46 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: 2.89
• LOG S: -4.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3