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

• ChemBase编号: 206416
• 分子式: C30H33NO8
• 平均质量: 535.58492
• 单一同位素质量: 535.22061702
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H33NO8/c1-18-23-13-14-25(19(2)27(23)39-29(34)24(18)15-26(32)36-3)38-28(33)22-11-9-20(10-12-22)16-31-30(35)37-17-21-7-5-4-6-8-21/h4-8,13-14,20,22H,9-12,15-17H2,1-3H3,(H,31,35)/t20-,22-
• InChIKey: PYMHKOFNVIPPQV-AQYVVDRMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262326
• PubChem CID: 3474965

理论计算性质

• Acid pKa: 15.04291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9667335
• LogD (pH = 7.4): 4.9667335
• Log P: 4.9667335
• 摩尔折射率: 142.3368 cm^3
• 极化性: 55.558315 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 11
• 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