11-[4-(2-fluorophenyl)piperazin-1-yl]-4-[3-(propan-2-yloxy)propyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 793545
• 分子式: C26H33FN4O2S
• 平均质量: 484.6292232
• 单一同位素质量: 484.23082554
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(N1CCN(c3c(F)cccc3)CC1)C2
• Canonical SMILES: CC(OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C26H33FN4O2S/c1-18(2)33-15-5-10-31-17-28-25-24(26(31)32)20-9-8-19(16-23(20)34-25)29-11-13-30(14-12-29)22-7-4-3-6-21(22)27/h3-4,6-7,17-19H,5,8-16H2,1-2H3
• InChIKey: ROQMNZNZDRMAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[4-(2-fluorophenyl)piperazin-1-yl]-4-[3-(propan-2-yloxy)propyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[4-(2-fluorophenyl)piperazin-1-yl]-4-(3-isopropoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[4-(2-fluorophenyl)-1-piperazinyl]-3-(3-isopropoxypropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4052374
• LogD (pH = 7.4): 4.071276
• Log P: 4.4688864
• 摩尔折射率: 136.6761 cm^3
• 极化性: 50.461124 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.9
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6