1-[(5R,6aS)-6-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]ethyl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 189358
• 分子式: C39H43N3O15
• 平均质量: 793.76982
• 单一同位素质量: 793.26941769
• SMILES: [C@@H]12C(O[C@@H](C1OC(=O)CNC(=O)OCc1ccccc1)C(OC(=O)CNC(=O)OCc1ccccc1)COC(=O)CNC(=O)OCc1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C(OCC([C@H]1OC2[C@H](C1OC(=O)CNC(=O)OCc1ccccc1)OC(O2)(C)C)OC(=O)CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C39H43N3O15/c1-39(2)56-34-33(54-31(45)20-42-38(48)52-23-27-16-10-5-11-17-27)32(55-35(34)57-39)28(53-30(44)19-41-37(47)51-22-26-14-8-4-9-15-26)24-49-29(43)18-40-36(46)50-21-25-12-6-3-7-13-25/h3-17,28,32-35H,18-24H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)/t28?,32-,33?,34+,35?/m1/s1
• InChIKey: UWNHGNFQFGCESF-FCTJZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5R,6aS)-6-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]ethyl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 1-[(5R,6aS)-6-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]ethyl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164245268
• PubChem CID: 16397307

理论计算性质

• Acid pKa: 12.432288
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 3.8087046
• LogD (pH = 7.4): 3.808701
• Log P: 3.8087046
• 摩尔折射率: 192.704 cm^3
• 极化性: 77.06268 Å^3
• 极化表面积: 221.58 Å^2
• 可自由旋转的化学键: 23
• 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