9-(3,4-difluorophenyl)-15-methyl-13-oxo-N-(pyridin-2-ylmethyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 425891
• 分子式: C27H21F2N3O2S
• 平均质量: 489.5363464
• 单一同位素质量: 489.13225437
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1ncccc1)C)c1c(SC(C2)c2cc(c(cc2)F)F)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccc(c(c1)F)F)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H21F2N3O2S/c1-16-12-23(33)26(27(34)31-15-18-6-4-5-11-30-18)22-14-25(17-9-10-19(28)20(29)13-17)35-24-8-3-2-7-21(24)32(16)22/h2-13,25H,14-15H2,1H3,(H,31,34)
• InChIKey: SWHSJVMENDNQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-difluorophenyl)-15-methyl-13-oxo-N-(pyridin-2-ylmethyl)-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-(3,4-difluorophenyl)-15-methyl-13-oxo-N-(pyridin-2-ylmethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(2-pyridinylmethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -7.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.242929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3989434
• LogD (pH = 7.4): 4.416676
• Log P: 4.416913
• 摩尔折射率: 135.4952 cm^3
• 极化性: 49.877754 Å^3
• 极化表面积: 62.3 Å^2