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}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide

• ChemBase编号: 200389
• 分子式: C26H35N3O9
• 平均质量: 533.5708
• 单一同位素质量: 533.23732972
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)NC(C(=O)NNC(=O)/C=C/c1ccccc1)C)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: O=C(NC(C(=O)NNC(=O)/C=C/c1ccccc1)C)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C26H35N3O9/c1-15(23(32)29-28-18(30)12-11-16-9-7-6-8-10-16)27-19(31)14-33-21-20(17-13-34-25(2,3)36-17)35-24-22(21)37-26(4,5)38-24/h6-12,15,17,20-22,24H,13-14H2,1-5H3,(H,27,31)(H,28,30)(H,29,32)/b12-11+/t15?,17?,20-,21+,22-,24-/m1/s1
• InChIKey: LMJHFDQNYTUWRF-PDQVFCHPSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide
• IUPAC传统名: 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}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide

登记号

• PubChem SID: 164256299
• PubChem CID: 16399626

理论计算性质

• Acid pKa: 9.684495
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.0199157
• LogD (pH = 7.4): 1.0179479
• Log P: 1.0199409
• 摩尔折射率: 133.5749 cm^3
• 极化性: 52.743034 Å^3
• 极化表面积: 142.68 Å^2
• 可自由旋转的化学键: 9
• 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