2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 405555
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(nc(cc1O)CN1CCN([C@@H]3[C@@H](O)COC3)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H29N3O3/c1-14-8-15(2)21-17(9-14)19(25)10-16(22-21)11-23-4-3-5-24(7-6-23)18-12-27-13-20(18)26/h8-10,18,20,26H,3-7,11-13H2,1-2H3,(H,22,25)/t18-,20-/m0/s1
• InChIKey: NJYQQVSZWCWRGF-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.589857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6999667
• LogD (pH = 7.4): 1.0762423
• Log P: 1.9950576
• 摩尔折射率: 105.6858 cm^3
• 极化性: 42.39774 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.32
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3