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

• ChemBase编号: 205320
• 分子式: C29H31NO8
• 平均质量: 521.55834
• 单一同位素质量: 521.20496696
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H31NO8/c1-18-23-13-12-22(14-25(23)38-28(33)24(18)15-26(31)35-2)37-27(32)21-10-8-19(9-11-21)16-30-29(34)36-17-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-17H2,1-2H3,(H,30,34)/t19-,21-
• InChIKey: YUHFJTKZTDQSHT-XUTJKUGGSA-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-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164261230
• PubChem CID: 3766644

理论计算性质

• Acid pKa: 15.081982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.453312
• LogD (pH = 7.4): 4.453312
• Log P: 4.453312
• 摩尔折射率: 137.2956 cm^3
• 极化性: 53.796032 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