4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 206948
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C1CC[C@H](CNC(=O)OCc4ccccc4)CC1)cc3)CCC2
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H29NO6/c30-26(34-21-13-14-23-22-7-4-8-24(22)27(31)35-25(23)15-21)20-11-9-18(10-12-20)16-29-28(32)33-17-19-5-2-1-3-6-19/h1-3,5-6,13-15,18,20H,4,7-12,16-17H2,(H,29,32)/t18-,20?
• InChIKey: GCSQBSVMUVVSSS-JTMWCAKESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262858
• PubChem CID: 4366658

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.081733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1639338
• LogD (pH = 7.4): 5.1639338
• Log P: 5.1639338
• 摩尔折射率: 129.0589 cm^3
• 极化性: 50.42619 Å^3
• 极化表面积: 90.93 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds