tert-butyl N-[1-(2-{[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanehydrazido)-1-oxopropan-2-yl]carbamate

• ChemBase编号: 215125
• 分子式: C33H44N4O10
• 平均质量: 656.72326
• 单一同位素质量: 656.30574363
• SMILES: [C@H]1([C@H]([C@H](O[C@H]2[C@H]1O[C@H](OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(C(=O)NNC(=O)C(NC(=O)OC(C)(C)C)C)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OC(C(=O)NNC(=O)C(NC(=O)OC(C)(C)C)C)C)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C33H44N4O10/c1-19(34-32(41)47-33(4,5)6)28(39)36-37-29(40)20(2)44-27-25(35-21(3)38)31(42-17-22-13-9-7-10-14-22)45-24-18-43-30(46-26(24)27)23-15-11-8-12-16-23/h7-16,19-20,24-27,30-31H,17-18H2,1-6H3,(H,34,41)(H,35,38)(H,36,39)(H,37,40)/t19?,20?,24-,25-,26-,27-,30+,31+/m1/s1
• InChIKey: VCXCAQNRVZZLPJ-BYABBYTHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[1-(2-{[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanehydrazido)-1-oxopropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[1-(2-{[(2S,4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanehydrazido)-1-oxopropan-2-yl]carbamate

登记号

• PubChem SID: 164271035
• PubChem CID: 16405761

理论计算性质

• Acid pKa: 9.65279
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 2.742291
• LogD (pH = 7.4): 2.740175
• Log P: 2.7423184
• 摩尔折射率: 166.0165 cm^3
• 极化性: 66.248024 Å^3
• 极化表面积: 171.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds