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

• ChemBase编号: 205055
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C29H27NO6/c31-27(35-22-14-15-24-23-8-4-5-9-25(23)28(32)36-26(24)16-22)21-12-10-19(11-13-21)17-30-29(33)34-18-20-6-2-1-3-7-20/h1-9,14-16,19,21H,10-13,17-18H2,(H,30,33)/t19-,21-
• InChIKey: MFFYGKRAHKYJFV-XUTJKUGGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260965
• PubChem CID: 3619783

理论计算性质

• Acid pKa: 15.071572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.630114
• LogD (pH = 7.4): 5.630114
• Log P: 5.630114
• 摩尔折射率: 133.0115 cm^3
• 极化性: 53.026024 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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