(3R,4S)-4-[4-(2,6-dimethylquinoline-4-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 751970
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H27N3O3/c1-14-4-5-18-16(10-14)17(11-15(2)22-18)21(26)24-7-3-6-23(8-9-24)19-12-27-13-20(19)25/h4-5,10-11,19-20,25H,3,6-9,12-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: ACAZVLCKEBMTIZ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(2,6-dimethylquinoline-4-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(2,6-dimethylquinoline-4-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2,6-dimethyl-4-quinolinyl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64351064
• LogD (pH = 7.4): 0.92245734
• Log P: 1.1916955
• 摩尔折射率: 104.1065 cm^3
• 极化性: 41.258766 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
• Acid pKa: 13.744324

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