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

• ChemBase编号: 832670
• 分子式: C25H29FN4O3S
• 平均质量: 484.5861632
• 单一同位素质量: 484.19444003
• SMILES: c12c(ncn(c2=O)CCc2ccc(F)cc2)sc2c1CCC(N1CCN(C(=O)OCC)CC1)C2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3S/c1-2-33-25(32)29-13-11-28(12-14-29)19-7-8-20-21(15-19)34-23-22(20)24(31)30(16-27-23)10-9-17-3-5-18(26)6-4-17/h3-6,16,19H,2,7-15H2,1H3
• InChIKey: UDTPJCQKVQGGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6446974
• LogD (pH = 7.4): 3.900474
• Log P: 4.007527
• 摩尔折射率: 131.1123 cm^3
• 极化性: 48.73187 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.97
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4