methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-3-phenylpropanoate

• ChemBase编号: 184773
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(C1(NC(=O)OC(C)(C)C)CCCCC1)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O5/c1-21(2,3)29-20(27)24-22(13-9-6-10-14-22)19(26)23-17(18(25)28-4)15-16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-15H2,1-4H3,(H,23,26)(H,24,27)/t17-/m1/s1
• InChIKey: MAJMGGUCFHNDIV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-({1-[(tert-butoxycarbonyl)amino]cyclohexyl}formamido)-3-phenylpropanoate

登记号

• PubChem SID: 164240683
• PubChem CID: 7076643

理论计算性质

• Acid pKa: 12.312895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6377409
• LogD (pH = 7.4): 3.6377363
• Log P: 3.6377409
• 摩尔折射率: 108.6159 cm^3
• 极化性: 42.96202 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds