ethyl 1-[5,8-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 716706
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(nc2c(cc1CN[C@@H]1C(=O)NCCCC1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CN[C@H]1CCCCNC1=O)OC
• InChI: InChI=1S/C26H36N4O5/c1-4-35-26(32)17-10-13-30(14-11-17)24-18(16-28-20-7-5-6-12-27-25(20)31)15-19-21(33-2)8-9-22(34-3)23(19)29-24/h8-9,15,17,20,28H,4-7,10-14,16H2,1-3H3,(H,27,31)/t20-/m0/s1
• InChIKey: PRUSKEAKMMFWGS-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5,8-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5,8-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[5,8-dimethoxy-3-({[(3S)-2-oxo-3-azepanyl]amino}methyl)-2-quinolinyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.8578
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2063297
• LogD (pH = 7.4): 1.9379226
• Log P: 2.60926
• 摩尔折射率: 133.4862 cm^3
• 极化性: 52.78223 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.94
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5