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

• ChemBase编号: 207146
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: o1c2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc2ccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-13-14-4-6-16(7-5-14)20(25)27-17-10-8-15-9-11-19(24)28-18(15)12-17/h8-12,14,16H,4-7,13H2,1-3H3,(H,23,26)/t14-,16-
• InChIKey: ZFXKQDXNMAHVQI-KOMQPUFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263056
• PubChem CID: 4435278

理论计算性质

• Acid pKa: 15.133399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8176327
• LogD (pH = 7.4): 3.8176327
• Log P: 3.8176327
• 摩尔折射率: 106.814 cm^3
• 极化性: 41.59249 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