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

• ChemBase编号: 205494
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C26H29NO6/c1-26(2,3)33-25(30)27-15-16-8-10-17(11-9-16)23(28)31-18-12-13-20-19-6-4-5-7-21(19)24(29)32-22(20)14-18/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H,27,30)/t16-,17-
• InChIKey: VZIGTKHTWHCUIU-QAQDUYKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261404
• PubChem CID: 5170194

理论计算性质

• Acid pKa: 15.113578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9596004
• LogD (pH = 7.4): 4.9596004
• Log P: 4.9596004
• 摩尔折射率: 122.2045 cm^3
• 极化性: 48.96232 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds