(1S,2R,6R,8S,9R)-N'-[(1E)-(3-bromophenyl)methylidene]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide

• ChemBase编号: 186567
• 分子式: C19H23BrN2O6
• 平均质量: 455.29972
• 单一同位素质量: 454.07394847
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)N/N=C/c1cc(Br)ccc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)N/N=C/c1cccc(c1)Br
• InChI: InChI=1S/C19H23BrN2O6/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(23)22-21-9-10-6-5-7-11(20)8-10/h5-9,12-15,17H,1-4H3,(H,22,23)/b21-9+/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: VWRYINVXIDQZFU-CCTZKRBPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8S,9R)-N'-[(1E)-(3-bromophenyl)methylidene]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbohydrazide
• IUPAC传统名: (1S,2R,6R,8S,9R)-N'-[(1E)-(3-bromophenyl)methylidene]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbohydrazide

登记号

• PubChem SID: 164242477
• PubChem CID: 16396612

理论计算性质

• Acid pKa: 11.462658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8936143
• LogD (pH = 7.4): 2.893609
• Log P: 2.8936431
• 摩尔折射率: 102.7489 cm^3
• 极化性: 40.464157 Å^3
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers (3:1)
• 分类: Rare Derivatives of Natural Compounds