4-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 203974
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)C
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C26H27NO6/c1-17-13-24(28)33-23-14-21(11-12-22(17)23)32-25(29)20-9-7-18(8-10-20)15-27-26(30)31-16-19-5-3-2-4-6-19/h2-6,11-14,18,20H,7-10,15-16H2,1H3,(H,27,30)/t18-,20-
• InChIKey: QMADIFSEVWNINS-KESTWPANSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164259884
• PubChem CID: 3795728

理论计算性质

• Acid pKa: 15.084658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.787541
• LogD (pH = 7.4): 4.7875404
• Log P: 4.787541
• 摩尔折射率: 121.903 cm^3
• 极化性: 47.47378 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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