ethyl 4-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 863091
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O3S/c1-2-34-27(33)30-15-12-20(13-16-30)29-21-10-11-22-23(17-21)35-25-24(22)26(32)31(18-28-25)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,29H,2,6,9-17H2,1H3
• InChIKey: IAFBLZFUYDIKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[4-oxo-3-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8875968
• LogD (pH = 7.4): 1.6013051
• Log P: 4.106032
• 摩尔折射率: 139.6032 cm^3
• 极化性: 52.69681 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -7.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6