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

• ChemBase编号: 208716
• 分子式: C30H37FN2O3
• 平均质量: 492.6247832
• 单一同位素质量: 492.27882127
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(F)cc3)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=C/C(=N/OCC(=O)NCc3ccc(cc3)F)/CC[C@]12C
• InChI: InChI=1S/C30H37FN2O3/c1-4-30(35)16-13-26-24-10-7-21-17-23(11-14-28(21,2)25(24)12-15-29(26,30)3)33-36-19-27(34)32-18-20-5-8-22(31)9-6-20/h1,5-6,8-9,17,24-26,35H,7,10-16,18-19H2,2-3H3,(H,32,34)/t24-,25?,26?,28+,29+,30-/m1/s1
• InChIKey: FVYCOTAPXWJMBP-HYQJKWSXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,10R,14S,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-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-({[(2R,10R,14S,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-[(4-fluorophenyl)methyl]acetamide

登记号

• PubChem SID: 164264626
• PubChem CID: 16402387

理论计算性质

• Acid pKa: 13.563164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.663275
• LogD (pH = 7.4): 4.666565
• Log P: 4.6666074
• 摩尔折射率: 137.8361 cm^3
• 极化性: 53.175003 Å^3
• 极化表面积: 70.92 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