3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 204243
• 分子式: C34H35NO6
• 平均质量: 553.6448
• 单一同位素质量: 553.24643785
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@H]1CC[C@H](CNC(=O)OCc3ccccc3)CC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C34H35NO6/c1-22-17-29(31-23(2)28(33(37)41-30(31)18-22)19-24-9-5-3-6-10-24)40-32(36)27-15-13-25(14-16-27)20-35-34(38)39-21-26-11-7-4-8-12-26/h3-12,17-18,25,27H,13-16,19-21H2,1-2H3,(H,35,38)/t25-,27-
• InChIKey: SNIHOTHAAZELSS-DUYHBEBVSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260153
• PubChem CID: 3742701

理论计算性质

• Acid pKa: 15.055046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.274885
• LogD (pH = 7.4): 7.274885
• Log P: 7.274885
• 摩尔折射率: 155.9973 cm^3
• 极化性: 60.66085 Å^3
• 极化表面积: 90.93 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