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

• ChemBase编号: 204452
• 分子式: C32H37NO8
• 平均质量: 563.63808
• 单一同位素质量: 563.25191715
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)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)OCc1ccccc1
• InChI: InChI=1S/C32H37NO8/c1-4-38-28(34)17-15-26-20(2)25-14-16-27(21(3)29(25)41-31(26)36)40-30(35)24-12-10-22(11-13-24)18-33-32(37)39-19-23-8-6-5-7-9-23/h5-9,14,16,22,24H,4,10-13,15,17-19H2,1-3H3,(H,33,37)/t22-,24-
• InChIKey: IADFEHOQNIJMMM-HCGLCNNCSA-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-({[(benzyloxy)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-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260362
• PubChem CID: 3715392

理论计算性质

• Acid pKa: 15.043591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7681103
• LogD (pH = 7.4): 5.7681103
• Log P: 5.7681103
• 摩尔折射率: 151.6864 cm^3
• 极化性: 59.230404 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 13
• 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