2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-8-chloroquinolin-4-ol

• ChemBase编号: 337620
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Oc1cc(CN2C[C@@H]3C[C@H]2CN3Cc2ccccc2)nc2c1cccc2Cl
• InChI: InChI=1S/C22H22ClN3O/c23-20-8-4-7-19-21(27)9-16(24-22(19)20)12-26-14-17-10-18(26)13-25(17)11-15-5-2-1-3-6-15/h1-9,17-18H,10-14H2,(H,24,27)/t17-,18-/m0/s1
• InChIKey: BQVYUHIPBZEYBQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-8-chloroquinolin-4-ol
• IUPAC传统名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-8-chloroquinolin-4-ol
• 别名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-8-chloroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.09091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.383047
• LogD (pH = 7.4): 3.1316152
• Log P: 4.03381
• 摩尔折射率: 107.685 cm^3
• 极化性: 43.535725 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.42
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4