2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 188725
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCc5ccncc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C)NCc1ccncc1
• InChI: InChI=1S/C29H39N3O3/c1-19(33)24-6-7-25-23-5-4-21-16-22(8-12-28(21,2)26(23)9-13-29(24,25)3)32-35-18-27(34)31-17-20-10-14-30-15-11-20/h10-11,14-16,23-26H,4-9,12-13,17-18H2,1-3H3,(H,31,34)/t23?,24?,25?,26?,28-,29+/m0/s1
• InChIKey: PDMSRLCGHWRZSD-OBWVPPLISA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164244635
• PubChem CID: 71753120

理论计算性质

• Acid pKa: 13.977615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8217432
• LogD (pH = 7.4): 3.9358635
• Log P: 3.9375625
• 摩尔折射率: 136.2685 cm^3
• 极化性: 53.16791 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 6
• 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
• 分类: Derivatives & analogs of Natural Compounds