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 ID: 408959
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0902238
• LogD (pH = 7.4): 3.1628587
• Log P: 3.16389
• Molar Refractivity: 133.7808 cm^3
• Polarizability: 50.12806 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -4.62
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2