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

• ChemBase编号: 205316
• 分子式: C28H30ClNO6
• 平均质量: 511.9939
• 单一同位素质量: 511.17616537
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C28H30ClNO6/c1-28(2,3)36-27(33)30-16-17-9-11-19(12-10-17)26(32)35-24-15-23-21(13-22(24)29)20(14-25(31)34-23)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12,16H2,1-3H3,(H,30,33)/t17-,19-
• InChIKey: TUUORSHGKNOIQZ-UAPYVXQJSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 6-chloro-2-oxo-4-phenylchromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164261226
• PubChem CID: 5102157

理论计算性质

• Acid pKa: 14.64962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.854876
• LogD (pH = 7.4): 5.854876
• Log P: 5.854876
• 摩尔折射率: 145.1715 cm^3
• 极化性: 53.056057 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