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

• ChemBase编号: 459258
• 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)c2ncccc2)cccc1)C
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C23H21N3O2S/c1-14-12-19(27)22(23(28)25-15-9-10-15)18-13-21(16-6-4-5-11-24-16)29-20-8-3-2-7-17(20)26(14)18/h2-8,11-12,15,21H,9-10,13H2,1H3,(H,25,28)
• InChIKey: RPEKRZQKBMHXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8291855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9020922
• LogD (pH = 7.4): 2.920768
• Log P: 2.921012
• 摩尔折射率: 117.7853 cm^3
• 极化性: 43.911247 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: -5.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3