1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 200000
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@H]1N(C(=O)OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)Oc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H25NO6/c1-16-13-21-23(18-9-5-10-19(18)24(28)32-21)22(14-16)33-25(29)20-11-6-12-27(20)26(30)31-15-17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15H2,1H3/t20-/m0/s1
• InChIKey: LPRIHYKIZCTHNW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164255910
• PubChem CID: 16399530

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6597404
• LogD (pH = 7.4): 4.6597404
• Log P: 4.6597404
• 摩尔折射率: 120.3828 cm^3
• 极化性: 46.6775 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6
• 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