ethyl 4-{4-[(2-fluorophenyl)methyl]-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: 830117
• 分子式: C24H27FN4O3S
• 平均质量: 470.5595832
• 单一同位素质量: 470.17878996
• SMILES: c12c(ncn(c1=O)Cc1c(F)cccc1)sc1c2CCC(N2CCN(C(=O)OCC)CC2)C1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O3S/c1-2-32-24(31)28-11-9-27(10-12-28)17-7-8-18-20(13-17)33-22-21(18)23(30)29(15-26-22)14-16-5-3-4-6-19(16)25/h3-6,15,17H,2,7-14H2,1H3
• InChIKey: XYPSVLQLJBNBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorobenzyl)-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): 2.3571534
• LogD (pH = 7.4): 3.6120555
• Log P: 3.7188654
• 摩尔折射率: 126.3573 cm^3
• 极化性: 46.898796 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3