12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 565312
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccnc1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C26H25N3O2S/c1-16-11-22(30)25(26(31)28-15-17-8-9-19(28)12-17)21-13-24(18-5-4-10-27-14-18)32-23-7-3-2-6-20(23)29(16)21/h2-7,10-11,14,17,19,24H,8-9,12-13,15H2,1H3
• InChIKey: UGXASFUOKRJFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-11-methyl-6-(3-pyridinyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2771473
• LogD (pH = 7.4): 3.3497822
• Log P: 3.3508134
• 摩尔折射率: 130.4209 cm^3
• 极化性: 48.70717 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -5.16
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2