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

• ChemBase编号: 204213
• 分子式: C24H30ClNO6
• 平均质量: 463.9511
• 单一同位素质量: 463.17616537
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H30ClNO6/c1-13-14(2)21(27)30-19-11-20(18(25)10-17(13)19)31-22(28)16-8-6-15(7-9-16)12-26-23(29)32-24(3,4)5/h10-11,15-16H,6-9,12H2,1-5H3,(H,26,29)/t15-,16-
• InChIKey: ULGNGVHWHGZISA-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260123
• PubChem CID: 1768146

理论计算性质

• Acid pKa: 14.657931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1166224
• LogD (pH = 7.4): 5.1166224
• Log P: 5.1166224
• 摩尔折射率: 120.2579 cm^3
• 极化性: 47.186714 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