N'-[(1S,2R,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-ylidene]pyridine-4-carbohydrazide

• ChemBase编号: 210948
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC/C/1=N/NC(=O)c1ccncc1)C)C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC/C/2=N/NC(=O)c2ccncc2)C)C1)C
• InChI: InChI=1S/C25H33N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h3,9-10,13-14,18-21,29H,4-8,11-12,15H2,1-2H3,(H,28,30)/b27-22-/t18-,19-,20-,21-,24-,25-/m0/s1
• InChIKey: XTRFLDXRIWZDQW-XHUPIDBLSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1S,2R,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]pyridine-4-carbohydrazide
• IUPAC传统名: N'-[(1S,2R,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]pyridine-4-carbohydrazide

登记号

• PubChem SID: 164266858
• PubChem CID: 16403572

理论计算性质

• Acid pKa: 9.882991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.420044
• LogD (pH = 7.4): 3.4201384
• Log P: 3.4214191
• 摩尔折射率: 118.0955 cm^3
• 极化性: 45.440777 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 2
• 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