ethyl 4-[6,7-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 672103
• 分子式: C25H35N5O5
• 平均质量: 485.5759
• 单一同位素质量: 485.26381925
• SMILES: c1(nc2c(cc1CN[C@@H]1C(=O)NCCCC1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CN[C@H]1CCCCNC1=O)OC
• InChI: InChI=1S/C25H35N5O5/c1-4-35-25(32)30-11-9-29(10-12-30)23-18(16-27-19-7-5-6-8-26-24(19)31)13-17-14-21(33-2)22(34-3)15-20(17)28-23/h13-15,19,27H,4-12,16H2,1-3H3,(H,26,31)/t19-/m0/s1
• InChIKey: WRKSAIUNYZLWRZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6,7-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6,7-dimethoxy-3-({[(3S)-2-oxoazepan-3-yl]amino}methyl)quinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[6,7-dimethoxy-3-({[(3S)-2-oxo-3-azepanyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.956315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.40714705
• LogD (pH = 7.4): 1.3647048
• Log P: 2.0835602
• 摩尔折射率: 132.2801 cm^3
• 极化性: 52.077133 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.84
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 4