(3R,4S)-4-[4-(8-fluoroquinoline-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 713430
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: n1c(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN3O3/c20-14-4-1-3-13-5-6-15(21-18(13)14)19(25)23-8-2-7-22(9-10-23)16-11-26-12-17(16)24/h1,3-6,16-17,24H,2,7-12H2/t16-,17-/m0/s1
• InChIKey: BISRWMKIDCVPMS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(8-fluoroquinoline-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(8-fluoroquinoline-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(8-fluoro-2-quinolinyl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5060831
• LogD (pH = 7.4): 0.9071889
• Log P: 1.0754561
• 摩尔折射率: 94.3182 cm^3
• 极化性: 37.4122 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2