3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide

• ChemBase编号: 208452
• 分子式: C23H22BrNO6
• 平均质量: 488.32788
• 单一同位素质量: 487.06304943
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]1NCCC1)cc2)c1cc2c(OCCO2)cc1.Br
• Canonical SMILES: O=C([C@@H]1CCCN1)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C.Br
• InChI: InChI=1S/C23H21NO6.BrH/c1-13-21(14-4-7-18-20(11-14)28-10-9-27-18)22(25)16-6-5-15(12-19(16)29-13)30-23(26)17-3-2-8-24-17;/h4-7,11-12,17,24H,2-3,8-10H2,1H3;1H/t17-;/m0./s1
• InChIKey: DPXMMOBAQBAVAS-LMOVPXPDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide

登记号

• PubChem SID: 164264362
• PubChem CID: 52994055

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3332188
• LogD (pH = 7.4): 2.655865
• Log P: 2.786239
• 摩尔折射率: 109.0697 cm^3
• 极化性: 42.186596 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr
• 分类: Rare Derivatives of Natural Compounds