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

• ChemBase编号: 204677
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H29NO6/c1-14-11-20(25)29-19-12-17(9-10-18(14)19)28-21(26)16-7-5-15(6-8-16)13-24-22(27)30-23(2,3)4/h9-12,15-16H,5-8,13H2,1-4H3,(H,24,27)/t15-,16-
• InChIKey: NFSFOOAQIYWIKL-WKILWMFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260587
• PubChem CID: 1769379

理论计算性质

• Acid pKa: 15.128299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1170273
• LogD (pH = 7.4): 4.1170273
• Log P: 4.1170273
• 摩尔折射率: 111.096 cm^3
• 极化性: 43.42661 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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