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

• ChemBase编号: 208063
• 分子式: C38H57N3O4
• 平均质量: 619.87688
• 单一同位素质量: 619.43490732
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccc(cc3)OC)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCNC(=O)CON=C2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@H]3O)C)C)CC(C)N(CC1C)C
• InChI: InChI=1S/C38H57N3O4/c1-25-23-41(5)26(2)22-38(25,27-7-10-30(44-6)11-8-27)19-20-39-35(43)24-45-40-29-15-17-36(3)28(21-29)9-12-31-32-13-14-34(42)37(32,4)18-16-33(31)36/h7-8,10-11,21,25-26,31-34,42H,9,12-20,22-24H2,1-6H3,(H,39,43)/t25?,26?,31-,32-,33-,34+,36-,37-,38?/m0/s1
• InChIKey: HYHFNIUSIBDVRR-TXORGSFOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10R,11S,14R,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-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-({[(1S,2R,10R,11S,14R,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-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164263973
• PubChem CID: 71753197

理论计算性质

• Acid pKa: 15.320358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.137484
• LogD (pH = 7.4): 3.3243716
• Log P: 5.55933
• 摩尔折射率: 180.4081 cm^3
• 极化性: 70.826164 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 8
• 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