2-({[(2R,5Z,15S)-14-hydroxy-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: 189277
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCc3ccncc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NCc3ccncc3)/CC[C@]12C
• InChI: InChI=1S/C27H37N3O3/c1-26-11-7-20(30-33-17-25(32)29-16-18-9-13-28-14-10-18)15-19(26)3-4-21-22-5-6-24(31)27(22,2)12-8-23(21)26/h9-10,13-15,21-24,31H,3-8,11-12,16-17H2,1-2H3,(H,29,32)/b30-20-/t21?,22?,23?,24?,26-,27-/m0/s1
• InChIKey: IMDXPIWXMDFASW-BKQHLPELSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,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-4-ylmethyl)acetamide
• IUPAC传统名: 2-({[(2R,5Z,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-4-ylmethyl)acetamide

登记号

• PubChem SID: 164245187
• PubChem CID: 42648562

理论计算性质

• Acid pKa: 13.977617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0393634
• LogD (pH = 7.4): 3.1526926
• Log P: 3.1543813
• 摩尔折射率: 127.993 cm^3
• 极化性: 50.032017 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds