N'-[(2S,7S,15S)-2,15-dimethyl-14-[(pyridin-4-yl)hydrazido]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]pyridine-4-carbohydrazide

• ChemBase编号: 186702
• 分子式: C31H38N6O2
• 平均质量: 526.67242
• 单一同位素质量: 526.30562449
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=O)c5ccncc5)/CC4)(CC3)C)CC[C@H]1C/C(=N\NC(=O)c1ccncc1)/CC2)C
• Canonical SMILES: O=C(c1ccncc1)N/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=O)c1ccncc1)C)C
• InChI: InChI=1S/C31H38N6O2/c1-30-13-7-23(34-36-28(38)20-9-15-32-16-10-20)19-22(30)3-4-24-25-5-6-27(31(25,2)14-8-26(24)30)35-37-29(39)21-11-17-33-18-12-21/h9-12,15-18,22,24-26H,3-8,13-14,19H2,1-2H3,(H,36,38)(H,37,39)/t22-,24?,25?,26?,30-,31-/m0/s1
• InChIKey: LTANJFVUAIWDNA-LONZJLCQSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2S,7S,15S)-2,15-dimethyl-14-[(pyridin-4-yl)hydrazido]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]pyridine-4-carbohydrazide
• IUPAC传统名: N'-[(2S,7S,15S)-2,15-dimethyl-14-(pyridin-4-ylhydrazido)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]pyridine-4-carbohydrazide

登记号

• PubChem SID: 164242612
• PubChem CID: 16396644

理论计算性质

• Acid pKa: 9.584031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.091439
• LogD (pH = 7.4): 4.0916634
• Log P: 4.0942135
• 摩尔折射率: 149.654 cm^3
• 极化性: 57.322742 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds