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

• ChemBase编号: 190693
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c2nc3c([nH]2)cccc3)c(=O)oc2c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(ccc2c1)O
• Canonical SMILES: O=c1oc2c(cc1c1nc3c([nH]1)cccc3)ccc(c2CN1C[C@]2(C[C@@H]1CC(C2)(C)C)C)O
• InChI: InChI=1S/C27H29N3O3/c1-26(2)11-17-12-27(3,14-26)15-30(17)13-19-22(31)9-8-16-10-18(25(32)33-23(16)19)24-28-20-6-4-5-7-21(20)29-24/h4-10,17,31H,11-15H2,1-3H3,(H,28,29)/t17-,27-/m0/s1
• InChIKey: LWTOUQIZYBPKCQ-SOKVYYICSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246603
• PubChem CID: 6348026

理论计算性质

• Acid pKa: 6.5499983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5380502
• LogD (pH = 7.4): 3.5328496
• Log P: 3.5721176
• 摩尔折射率: 127.487 cm^3
• 极化性: 50.621647 Å^3
• 极化表面积: 78.45 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