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

• ChemBase编号: 204297
• 分子式: C30H35NO8
• 平均质量: 537.6008
• 单一同位素质量: 537.23626709
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35NO8/c1-30(2,3)39-29(34)31-17-18-6-8-19(9-7-18)27(32)37-22-12-10-21-14-23(28(33)38-25(21)16-22)20-11-13-24(35-4)26(15-20)36-5/h10-16,18-19H,6-9,17H2,1-5H3,(H,31,34)/t18-,19-
• InChIKey: GSEHSVGRSFPOLR-WGSAOQKQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260207
• PubChem CID: 4371736

理论计算性质

• Acid pKa: 15.127887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1703777
• LogD (pH = 7.4): 5.1703777
• Log P: 5.1703777
• 摩尔折射率: 144.1925 cm^3
• 极化性: 56.281464 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 10
• 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