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

• ChemBase编号: 204186
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OCc3ccccc3)CC1)cc2)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C27H29NO6/c1-17-18(2)25(29)34-24-14-22(12-13-23(17)24)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)/t19-,21-
• InChIKey: FANUKLGYNBOMQQ-XUTJKUGGSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260096
• PubChem CID: 3847165

理论计算性质

• Acid pKa: 15.082993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.183091
• LogD (pH = 7.4): 5.183091
• Log P: 5.183091
• 摩尔折射率: 126.2601 cm^3
• 极化性: 49.311676 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