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

• ChemBase编号: 191009
• 分子式: C28H30N2O3S
• 平均质量: 474.6144
• 单一同位素质量: 474.19771383
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(cc2)O)oc1C
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@]3(C[C@@H]1CC(C3)(C)C)C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C28H30N2O3S/c1-16-23(26-29-20-7-5-6-8-22(20)34-26)24(32)18-9-10-21(31)19(25(18)33-16)13-30-15-28(4)12-17(30)11-27(2,3)14-28/h5-10,17,31H,11-15H2,1-4H3/t17-,28-/m0/s1
• InChIKey: KQYBKHPFDHPYKD-HPGBDJQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246919
• PubChem CID: 5573858

理论计算性质

• Acid pKa: 5.2637253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3757973
• LogD (pH = 7.4): 4.5646963
• Log P: 4.5630503
• 摩尔折射率: 135.2058 cm^3
• 极化性: 53.34746 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds