7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol

• ChemBase编号: 314913
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)c2c(c3c(nc2)cc(cc3)Cl)O)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-21-8-11-2-4-13(10-21)22(9-11)18(24)15-7-20-16-6-12(19)3-5-14(16)17(15)23/h3,5-7,11,13H,2,4,8-10H2,1H3,(H,20,23)/t11-,13+/m0/s1
• InChIKey: RFYXRUHPVXKOFQ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol
• IUPAC传统名: 7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol
• 别名: 7-chloro-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 8.971544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2260534
• LogD (pH = 7.4): 1.9835867
• Log P: 2.391991
• 摩尔折射率: 93.5083 cm^3
• 极化性: 37.051895 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1