15-methyl-12-(4-methylpiperazine-1-carbonyl)-9-(3-methylthiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 403886
• 分子式: C25H27N3O2S2
• 平均质量: 465.63078
• 单一同位素质量: 465.15446912
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(ccs2)C)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1sccc1C)C
• InChI: InChI=1S/C25H27N3O2S2/c1-16-8-13-31-24(16)22-15-19-23(25(30)27-11-9-26(3)10-12-27)20(29)14-17(2)28(19)18-6-4-5-7-21(18)32-22/h4-8,13-14,22H,9-12,15H2,1-3H3
• InChIKey: CQRSOWJHYIGANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-12-(4-methylpiperazine-1-carbonyl)-9-(3-methylthiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 15-methyl-12-(4-methylpiperazine-1-carbonyl)-9-(3-methylthiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 11-methyl-8-[(4-methyl-1-piperazinyl)carbonyl]-6-(3-methyl-2-thienyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1440327
• LogD (pH = 7.4): 4.004206
• Log P: 4.040335
• 摩尔折射率: 136.0838 cm^3
• 极化性: 50.429745 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2