3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 207255
• 分子式: C29H39NO8
• 平均质量: 529.62186
• 单一同位素质量: 529.26756721
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39NO8/c1-7-35-24(31)15-13-22-17(2)21-12-14-23(18(3)25(21)37-27(22)33)36-26(32)20-10-8-19(9-11-20)16-30-28(34)38-29(4,5)6/h12,14,19-20H,7-11,13,15-16H2,1-6H3,(H,30,34)/t19-,20-
• InChIKey: FIRLYKXJXATLRV-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164263165
• PubChem CID: 3841374

理论计算性质

• Acid pKa: 15.079069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0975966
• LogD (pH = 7.4): 5.0975966
• Log P: 5.0975966
• 摩尔折射率: 140.8794 cm^3
• 极化性: 55.18705 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 12
• 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