2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 569087
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1([C@H]2C[C@H](NC2)C1)Cc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C17H21N3O/c1-10-3-11(2)17-15(4-10)16(21)6-13(19-17)9-20-8-12-5-14(20)7-18-12/h3-4,6,12,14,18H,5,7-9H2,1-2H3,(H,19,21)/t12-,14-/m0/s1
• InChIKey: BDTMCBUEWMYIBH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.086727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.843235
• LogD (pH = 7.4): 0.12944582
• Log P: 1.721531
• 摩尔折射率: 83.0553 cm^3
• 极化性: 33.754185 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.27
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2