2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 204047
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-28(2,3)35-27(32)29-17-18-9-11-20(12-10-18)25(30)33-22-14-13-21-15-23(19-7-5-4-6-8-19)26(31)34-24(21)16-22/h4-8,13-16,18,20H,9-12,17H2,1-3H3,(H,29,32)/t18-,20-
• InChIKey: AVYDMCSEIJLISV-KESTWPANSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 2-oxo-3-phenylchromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164259957
• PubChem CID: 3761289

理论计算性质

• Acid pKa: 15.127903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4857206
• LogD (pH = 7.4): 5.48572
• Log P: 5.4857206
• 摩尔折射率: 131.2661 cm^3
• 极化性: 51.21846 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds