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

• ChemBase编号: 204711
• 分子式: C26H33NO8
• 平均质量: 487.54212
• 单一同位素质量: 487.22061702
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33NO8/c1-15-19-11-10-18(12-21(19)34-24(30)20(15)13-22(28)32-5)33-23(29)17-8-6-16(7-9-17)14-27-25(31)35-26(2,3)4/h10-12,16-17H,6-9,13-14H2,1-5H3,(H,27,31)/t16-,17-
• InChIKey: RMTAUPVSKNEQNW-QAQDUYKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260621
• PubChem CID: 3735164

理论计算性质

• Acid pKa: 15.125289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7827988
• LogD (pH = 7.4): 3.7827988
• Log P: 3.7827988
• 摩尔折射率: 126.4886 cm^3
• 极化性: 49.75918 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 10
• 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