4-(9H-fluoren-9-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 363884
• 分子式: C22H17N3OS
• 平均质量: 371.45488
• 单一同位素质量: 371.10923318
• SMILES: n1(c(=O)c2c(nc1)sc1c2CCNC1)C1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=c1c2c(ncn1C1c3ccccc3c3c1cccc3)sc1c2CCNC1
• InChI: InChI=1S/C22H17N3OS/c26-22-19-17-9-10-23-11-18(17)27-21(19)24-12-25(22)20-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20/h1-8,12,20,23H,9-11H2
• InChIKey: ZTYXHXFLHCTGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9H-fluoren-9-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(9H-fluoren-9-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(9H-fluoren-9-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.295703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1979527
• LogD (pH = 7.4): 2.9247074
• Log P: 3.8082254
• 摩尔折射率: 108.3771 cm^3
• 极化性: 41.54655 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.47
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1