11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[2-(2-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 819689
• 分子式: C27H26FN3OS
• 平均质量: 459.5782432
• 单一同位素质量: 459.17806169
• SMILES: c12c(ncn(c1=O)CCc1c(F)cccc1)sc1c2CCC(C1)NC1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccccc1CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H26FN3OS/c28-23-8-4-3-5-17(23)11-12-31-16-29-26-25(27(31)32)22-10-9-20(15-24(22)33-26)30-21-13-18-6-1-2-7-19(18)14-21/h1-8,16,20-21,30H,9-15H2
• InChIKey: NGENFABPHCGCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[2-(2-fluorophenyl)ethyl]-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-(2,3-dihydro-1H-inden-2-ylamino)-4-[2-(2-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(2,3-dihydro-1H-inden-2-ylamino)-3-[2-(2-fluorophenyl)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4661975
• LogD (pH = 7.4): 3.1414366
• Log P: 5.6871557
• 摩尔折射率: 131.4715 cm^3
• 极化性: 48.823605 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5