ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-4H-chromene-2-carboxylate

• ChemBase编号: 190958
• 分子式: C32H36N2O5S
• 平均质量: 560.70364
• 单一同位素质量: 560.23449326
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(c(cc2c1=O)CC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3C[C@]4(C[C@@H]3CC(C4)(C)C)C)c(O)c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C32H36N2O5S/c1-6-18-12-20-26(36)24(29-33-22-10-8-9-11-23(22)40-29)28(30(37)38-7-2)39-27(20)21(25(18)35)15-34-17-32(5)14-19(34)13-31(3,4)16-32/h8-12,19,35H,6-7,13-17H2,1-5H3/t19-,32-/m0/s1
• InChIKey: FTVBXNCALNPINF-GTJUCTONSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}chromene-2-carboxylate

登记号

• PubChem SID: 164246868
• PubChem CID: 1761840

理论计算性质

• Acid pKa: 5.4935374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.3829207
• LogD (pH = 7.4): 5.668243
• Log P: 5.6628857
• 摩尔折射率: 155.8519 cm^3
• 极化性: 61.39432 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds