3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 206292
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H33NO6/c1-14-15(2)22(27)31-21-16(3)20(12-11-19(14)21)30-23(28)18-9-7-17(8-10-18)13-26-24(29)32-25(4,5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,26,29)/t17-,18-
• InChIKey: IRJCEXLTHBXXSW-IYARVYRRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262202
• PubChem CID: 1807356

理论计算性质

• Acid pKa: 15.079397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.025999
• LogD (pH = 7.4): 5.025999
• Log P: 5.025999
• 摩尔折射率: 120.4943 cm^3
• 极化性: 47.025337 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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