12-(4-ethylpiperazine-1-carbonyl)-15-methyl-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: 631550
• 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)c2c(ccs2)C)cccc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1sccc1C)C
• InChI: InChI=1S/C26H29N3O2S2/c1-4-27-10-12-28(13-11-27)26(31)24-20-16-23(25-17(2)9-14-32-25)33-22-8-6-5-7-19(22)29(20)18(3)15-21(24)30/h5-9,14-15,23H,4,10-13,16H2,1-3H3
• InChIKey: RLLQZTRWLRXLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-ethylpiperazine-1-carbonyl)-15-methyl-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: 12-(4-ethylpiperazine-1-carbonyl)-15-methyl-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: 8-[(4-ethyl-1-piperazinyl)carbonyl]-11-methyl-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): 3.2593288
• LogD (pH = 7.4): 4.332327
• Log P: 4.397143
• 摩尔折射率: 140.8324 cm^3
• 极化性: 52.27083 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.12
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2