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

• ChemBase编号: 191178
• 分子式: C29H32N2O3S
• 平均质量: 488.64098
• 单一同位素质量: 488.21336389
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(c(c2)CC)O)oc1
• Canonical SMILES: CCc1cc2c(c(c1O)CN1C[C@]3(C[C@@H]1CC(C3)(C)C)C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-5-17-10-19-25(33)21(27-30-22-8-6-7-9-23(22)35-27)14-34-26(19)20(24(17)32)13-31-16-29(4)12-18(31)11-28(2,3)15-29/h6-10,14,18,32H,5,11-13,15-16H2,1-4H3/t18-,29-/m0/s1
• InChIKey: NTZFNDLXFGNPJK-YRVHBCJASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247088
• PubChem CID: 1769499

理论计算性质

• Acid pKa: 5.5406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9925056
• LogD (pH = 7.4): 5.3011384
• Log P: 5.294725
• 摩尔折射率: 139.0289 cm^3
• 极化性: 55.11301 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 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