2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 210355
• 分子式: C31H39FN2O3
• 平均质量: 506.6513632
• 单一同位素质量: 506.29447134
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccc(F)cc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccc(cc3)F)/CC[C@]12C
• InChI: InChI=1S/C31H39FN2O3/c1-4-31(36)17-13-27-25-10-7-22-19-24(11-15-29(22,2)26(25)12-16-30(27,31)3)34-37-20-28(35)33-18-14-21-5-8-23(32)9-6-21/h1,5-6,8-9,19,25-27,36H,7,10-18,20H2,2-3H3,(H,33,35)/t25-,26+,27+,29+,30+,31+/m1/s1
• InChIKey: SXYJPNIYEIALIO-BWYFLFFXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-fluorophenyl)ethyl]acetamide

登记号

• PubChem SID: 164266265
• PubChem CID: 16403252

理论计算性质

• Acid pKa: 14.572667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9498916
• LogD (pH = 7.4): 4.9552007
• Log P: 4.9552684
• 摩尔折射率: 142.5911 cm^3
• 极化性: 55.01625 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds