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

• ChemBase编号: 319298
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cscc2)cccc1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C
• InChI: InChI=1S/C26H29N3O2S2/c1-3-9-27-10-12-28(13-11-27)26(31)25-21-16-24(19-8-14-32-17-19)33-23-7-5-4-6-20(23)29(21)18(2)15-22(25)30/h4-8,14-15,17,24H,3,9-13,16H2,1-2H3
• InChIKey: PPJRPPQEEJWYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-12-(4-propylpiperazine-1-carbonyl)-9-(thiophen-3-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-propylpiperazine-1-carbonyl)-9-(thiophen-3-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-propyl-1-piperazinyl)carbonyl]-6-(3-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): 2.8520732
• LogD (pH = 7.4): 4.1524367
• Log P: 4.2738047
• 摩尔折射率: 140.4541 cm^3
• 极化性: 52.35195 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2