(2E)-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)-3-phenylprop-2-enehydrazide

• ChemBase编号: 182836
• 分子式: C23H30N2O8
• 平均质量: 462.4929
• 单一同位素质量: 462.20021593
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)NNC(=O)/C=C/c1ccccc1)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: O=C(CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)NNC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C23H30N2O8/c1-22(2)29-12-15(31-22)18-19(20-21(30-18)33-23(3,4)32-20)28-13-17(27)25-24-16(26)11-10-14-8-6-5-7-9-14/h5-11,15,18-21H,12-13H2,1-4H3,(H,24,26)(H,25,27)/b11-10+/t15?,18-,19+,20-,21-/m1/s1
• InChIKey: RHUOIDQSBWTIEJ-VOWNXCNXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)-3-phenylprop-2-enehydrazide
• IUPAC传统名: (2E)-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)-3-phenylprop-2-enehydrazide

登记号

• PubChem SID: 164238746
• PubChem CID: 45490408

理论计算性质

• Acid pKa: 9.721715
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5564368
• LogD (pH = 7.4): 1.5546293
• Log P: 1.5564598
• 摩尔折射率: 116.2775 cm^3
• 极化性: 45.972435 Å^3
• 极化表面积: 113.58 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: Rare Derivatives of Natural Compounds