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

• ChemBase编号: 825283
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: c12n(c(cc(=O)c1C(=O)NCCC(C)C)C)c1c(SC(C2)c2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: CC(CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C27H28N2O4S/c1-16(2)10-11-28-27(31)26-20-14-25(18-8-9-22-23(13-18)33-15-32-22)34-24-7-5-4-6-19(24)29(20)17(3)12-21(26)30/h4-9,12-13,16,25H,10-11,14-15H2,1-3H3,(H,28,31)
• InChIKey: ACIPDHOKGNJZEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.777388
• LogD (pH = 7.4): 4.777388
• Log P: 4.777388
• 摩尔折射率: 137.318 cm^3
• 极化性: 51.684994 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.68
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4