N'-[(1Z)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethylidene]pyridine-4-carbohydrazide hydrochloride

• ChemBase编号: 183290
• 分子式: C27H40ClN3O2
• 平均质量: 474.0784
• 单一同位素质量: 473.28090522
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1/C(=N\NC(=O)c1ccncc1)/C)C.Cl
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2/C(=N\NC(=O)c1ccncc1)/C)C)C.Cl
• InChI: InChI=1S/C27H39N3O2.ClH/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3;/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32);1H/b29-17-;/t19-,20?,21?,22?,23?,24?,26-,27+;/m0./s1
• InChIKey: WNRQPZDBTYHKTC-BZECHLGDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239200
• PubChem CID: 52993300

理论计算性质

• Acid pKa: 9.887009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0452394
• LogD (pH = 7.4): 4.0453825
• Log P: 4.0466523
• 摩尔折射率: 126.3433 cm^3
• 极化性: 49.365593 Å^3
• 极化表面积: 74.58 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds