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

• ChemBase编号: 444432
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCN(CC2)[C@H]2COC[C@@H]2O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-14-5-3-6-16-17(11-15(2)22-20(14)16)21(26)24-8-4-7-23(9-10-24)18-12-27-13-19(18)25/h3,5-6,11,18-19,25H,4,7-10,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: OSMNLCHQIYHSMI-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6444383
• LogD (pH = 7.4): 0.92154694
• Log P: 1.1916955
• 摩尔折射率: 104.1065 cm^3
• 极化性: 41.26023 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: 1.75
• LOG S: -3.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2