1-tert-butyl 2-(3,4-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 195750
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3oc(=O)c(c(c3cc2)C)C)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H25NO6/c1-12-13(2)18(23)27-17-11-14(8-9-15(12)17)26-19(24)16-7-6-10-22(16)20(25)28-21(3,4)5/h8-9,11,16H,6-7,10H2,1-5H3/t16-/m0/s1
• InChIKey: ANWFBYNWUFNWQN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-(3,4-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164251660
• PubChem CID: 7083537

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.494963
• LogD (pH = 7.4): 3.494963
• Log P: 3.494963
• 摩尔折射率: 101.7358 cm^3
• 极化性: 39.757317 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