ethyl 4-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-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: 747550
• 分子式: C26H31FN4O3S
• 平均质量: 498.6127432
• 单一同位素质量: 498.21009009
• SMILES: c12c(ncn(c1=O)CCc1c(F)cccc1)sc1c2CCC(C1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1F
• InChI: InChI=1S/C26H31FN4O3S/c1-2-34-26(33)30-13-10-18(11-14-30)29-19-7-8-20-22(15-19)35-24-23(20)25(32)31(16-28-24)12-9-17-5-3-4-6-21(17)27/h3-6,16,18-19,29H,2,7-15H2,1H3
• InChIKey: HLLAPVDPYOQQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-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-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-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-({3-[2-(2-fluorophenyl)ethyl]-4-oxo-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): 0.5857763
• LogD (pH = 7.4): 1.2994753
• Log P: 3.8041654
• 摩尔折射率: 135.2186 cm^3
• 极化性: 50.56366 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.92
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5