2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 550131
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1([C@@H]2C[C@H](C1)CCC2)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H21N3O2/c19-18(23)12-4-5-16-15(7-12)17(22)8-13(20-16)10-21-9-11-2-1-3-14(21)6-11/h4-5,7-8,11,14H,1-3,6,9-10H2,(H2,19,23)(H,20,22)/t11-,14+/m1/s1
• InChIKey: DBCXLSPXGHGKCR-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.873478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61024255
• LogD (pH = 7.4): 1.11318
• Log P: 1.946986
• 摩尔折射率: 88.2123 cm^3
• 极化性: 35.179295 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.15
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3