2-({[(2R,15S)-14-hydroxy-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: 189244
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3ncccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCc1ccccn1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C27H37N3O3/c1-26-12-10-19(30-33-17-25(32)29-16-20-5-3-4-14-28-20)15-18(26)6-7-21-22-8-9-24(31)27(22,2)13-11-23(21)26/h3-5,14-15,21-24,31H,6-13,16-17H2,1-2H3,(H,29,32)/t21?,22?,23?,24?,26-,27-/m0/s1
• InChIKey: BGGUBFNGVWSMLV-BFJOXKSISA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,15S)-14-hydroxy-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-({[(2R,15S)-14-hydroxy-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: 164245154
• PubChem CID: 71753125

理论计算性质

• Acid pKa: 13.134754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2124665
• LogD (pH = 7.4): 3.2355525
• Log P: 3.2358532
• 摩尔折射率: 127.4708 cm^3
• 极化性: 50.033115 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 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