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-3-ylmethyl)acetamide

• ChemBase编号: 189237
• 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)NCc3cnccc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C27H37N3O3/c1-26-11-9-20(30-33-17-25(32)29-16-18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(31)27(22,2)12-10-23(21)26/h3-4,13-15,21-24,31H,5-12,16-17H2,1-2H3,(H,29,32)/b30-20-/t21?,22?,23?,24?,26-,27-/m0/s1
• InChIKey: TYKFEXUMKYRDSZ-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-3-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-3-ylmethyl)acetamide

登记号

• PubChem SID: 164245147
• PubChem CID: 42648560

理论计算性质

• Acid pKa: 13.893848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0764952
• LogD (pH = 7.4): 3.1532996
• Log P: 3.1543813
• 摩尔折射率: 127.993 cm^3
• 极化性: 50.032272 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