N-[3-(dimethylamino)-2,2-dimethylpropyl]-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 692619
• 分子式: C26H31N3O2S2
• 平均质量: 481.67324
• 单一同位素质量: 481.18576925
• SMILES: c12n(c(cc(=O)c1C(=O)NCC(CN(C)C)(C)C)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: CN(CC(CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C)(C)C)C
• InChI: InChI=1S/C26H31N3O2S2/c1-17-12-21(30)24(25(31)27-15-26(2,3)16-28(4)5)20-13-23(18-10-11-32-14-18)33-22-9-7-6-8-19(22)29(17)20/h6-12,14,23H,13,15-16H2,1-5H3,(H,27,31)
• InChIKey: HQDIWWDUYYWJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-11-methyl-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.264183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4049615
• LogD (pH = 7.4): 3.1313622
• Log P: 4.373958
• 摩尔折射率: 141.8785 cm^3
• 极化性: 53.080635 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.42
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5