4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(quinolin-8-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 362311
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1c2ncccc2ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N4O3/c24-17-13-26-12-16(17)22-8-3-9-23(11-10-22)19(25)21-15-6-1-4-14-5-2-7-20-18(14)15/h1-2,4-7,16-17,24H,3,8-13H2,(H,21,25)/t16-,17-/m0/s1
• InChIKey: SJPOIMAEWVSJTG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(quinolin-8-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(quinolin-8-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-quinolin-8-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2151535
• LogD (pH = 7.4): 0.33984292
• Log P: 0.6004284
• 摩尔折射率: 98.9351 cm^3
• 极化性: 39.071472 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2