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

• ChemBase编号: 629909
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c12c(C(=O)NC3CC3)c(=O)cc(n1c1c(SC(C2)c2cnccc2)cccc1)C
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccnc1)C(=O)NC1CC1
• InChI: InChI=1S/C23H21N3O2S/c1-14-11-19(27)22(23(28)25-16-8-9-16)18-12-21(15-5-4-10-24-13-15)29-20-7-3-2-6-17(20)26(14)18/h2-7,10-11,13,16,21H,8-9,12H2,1H3,(H,25,28)
• InChIKey: VQNCBSWTKHLGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-15-methyl-13-oxo-9-(pyridin-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-cyclopropyl-15-methyl-13-oxo-9-(pyridin-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-cyclopropyl-11-methyl-9-oxo-6-(3-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.824992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7174637
• LogD (pH = 7.4): 2.7900975
• Log P: 2.7911289
• 摩尔折射率: 118.1832 cm^3
• 极化性: 43.910202 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.71
• LOG S: -5.38
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3