9-(2H-1,3-benzodioxol-5-yl)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-15-methyl-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 643967
• 分子式: C29H27F3N2O5S
• 平均质量: 572.5952896
• 单一同位素质量: 572.15927763
• SMILES: c1(c2n(c3c(SC(C2)c2cc4c(OCO4)cc2)ccc(C(F)(F)F)c3)c(cc1=O)C)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(Sc1c2cc(cc1)C(F)(F)F)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C29H27F3N2O5S/c1-15-8-22(35)27(28(36)33-12-16(2)39-17(3)13-33)21-11-26(18-4-6-23-24(9-18)38-14-37-23)40-25-7-5-19(29(30,31)32)10-20(25)34(15)21/h4-10,16-17,26H,11-14H2,1-3H3/t16-,17+,26?
• InChIKey: ASMUABLLKDFZLO-QUZBXDHSSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2H-1,3-benzodioxol-5-yl)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-15-methyl-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 9-(2H-1,3-benzodioxol-5-yl)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-15-methyl-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 6-(1,3-benzodioxol-5-yl)-8-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-11-methyl-2-(trifluoromethyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.882643
• LogD (pH = 7.4): 4.882644
• Log P: 4.882644
• 摩尔折射率: 147.6783 cm^3
• 极化性: 54.58288 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.32
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2