12-[(2R,6S)-2,6-dimethylmorpholine-4-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: 408959
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C
• InChI: InChI=1S/C26H27N3O3S/c1-16-11-22(30)25(26(31)28-14-17(2)32-18(3)15-28)21-12-24(19-7-6-10-27-13-19)33-23-9-5-4-8-20(23)29(16)21/h4-11,13,17-18,24H,12,14-15H2,1-3H3/t17-,18+,24?
• InChIKey: UBHQCYOZXXTLGM-QLCVBSLISA-N

名称和登记号

名称

• IUPAC标准名: 12-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-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-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0902238
• LogD (pH = 7.4): 3.1628587
• Log P: 3.16389
• 摩尔折射率: 133.7808 cm^3
• 极化性: 50.12806 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2