1-tert-butyl 2-(4,8-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 196194
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C21H25NO6/c1-12-11-17(23)27-18-13(2)16(9-8-14(12)18)26-19(24)15-7-6-10-22(15)20(25)28-21(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3/t15-/m0/s1
• InChIKey: POKWCPFWSMCHFH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-(4,8-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-(4,8-dimethyl-2-oxochromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164252104
• PubChem CID: 7083677

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.612834
• LogD (pH = 7.4): 3.612834
• Log P: 3.612834
• 摩尔折射率: 102.4199 cm^3
• 极化性: 39.68519 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds