N'-[(2S,7S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]pyridine-4-carbohydrazide

• ChemBase编号: 182301
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=O)c5ccncc5)/CC4)(CC3)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=O)c1ccncc1)C)C
• InChI: InChI=1S/C25H35N3O2/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/h9-10,13-14,17-21,29H,3-8,11-12,15H2,1-2H3,(H,28,30)/b27-22-/t17-,18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: AUKSBJWTRCVBGS-GOLDRCDHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238211
• PubChem CID: 16395411

理论计算性质

• Acid pKa: 9.882991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8256214
• LogD (pH = 7.4): 3.8257177
• Log P: 3.8269987
• 摩尔折射率: 117.2455 cm^3
• 极化性: 45.682285 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: Derivatives & analogs of Natural Compounds