1-tert-butyl 2-{6-oxo-6H-benzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 184382
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: C(=O)(N1[C@@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2)cccc4)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-12-6-9-18(24)21(26)28-14-10-11-16-15-7-4-5-8-17(15)20(25)29-19(16)13-14/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3/t18-/m1/s1
• InChIKey: DUIZSHBYYXFBMU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-{6-oxo-6H-benzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-{6-oxobenzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164240292
• PubChem CID: 980773

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9419858
• LogD (pH = 7.4): 3.9419858
• Log P: 3.9419858
• 摩尔折射率: 108.4872 cm^3
• 极化性: 43.44325 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 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