methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-3,4-dihydro-2H-1,3-benzoxazin-3-yl}-3-methylbutanoate

• ChemBase编号: 183385
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: N1(Cc2c(OC1)ccc(c2)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC)C(C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc2c(c1)CN(CO2)C(C(=O)OC)C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H32N2O7/c1-17(2)23(25(30)33-4)28-14-20-12-19(10-11-22(20)35-16-28)13-21(24(29)32-3)27-26(31)34-15-18-8-6-5-7-9-18/h5-12,17,21,23H,13-16H2,1-4H3,(H,27,31)/t21-,23?/m1/s1
• InChIKey: ONVOONUWQNDRTA-FKHAVUOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-3,4-dihydro-2H-1,3-benzoxazin-3-yl}-3-methylbutanoate
• IUPAC传统名: methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-2,4-dihydro-1,3-benzoxazin-3-yl}-3-methylbutanoate

登记号

• PubChem SID: 164239295
• PubChem CID: 71691858

理论计算性质

• Acid pKa: 12.936976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.177691
• LogD (pH = 7.4): 4.188419
• Log P: 4.188558
• 摩尔折射率: 127.755 cm^3
• 极化性: 50.632378 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers, Conformers
• 分类: Rare Derivatives of Natural Compounds