2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 209751
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NCc5ncccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NCc1ccccn1)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C29H39N3O3/c1-19(33)24-9-10-25-23-8-7-20-16-21(11-13-28(20,2)26(23)12-14-29(24,25)3)32-35-18-27(34)31-17-22-6-4-5-15-30-22/h4-6,15-16,23-26H,7-14,17-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,28-,29+/m0/s1
• InChIKey: TXJDQLXYLPFIEE-NEORWOPRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10S,11S,14S,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-2-ylmethyl)acetamide
• IUPAC传统名: 2-({[(1S,2R,10S,11S,14S,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-2-ylmethyl)acetamide

登记号

• PubChem SID: 164265661
• PubChem CID: 71753228

理论计算性质

• Acid pKa: 13.134754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.994834
• LogD (pH = 7.4): 4.0187235
• Log P: 4.0190344
• 摩尔折射率: 135.7463 cm^3
• 极化性: 53.169014 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