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

• ChemBase编号: 210260
• 分子式: C37H55N3O3
• 平均质量: 589.8509
• 单一同位素质量: 589.42434264
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccccc3)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)NCCC1(CC(C)N(CC1C)C)c1ccccc1
• InChI: InChI=1S/C37H55N3O3/c1-25-23-40(5)26(2)22-37(25,27-9-7-6-8-10-27)19-20-38-34(42)24-43-39-29-15-17-35(3)28(21-29)11-12-30-31-13-14-33(41)36(31,4)18-16-32(30)35/h6-10,21,25-26,30-33,41H,11-20,22-24H2,1-5H3,(H,38,42)/t25?,26?,30-,31-,32-,33-,35-,36-,37?/m0/s1
• InChIKey: DUWJWUDMHJCAJI-XHRMIOEMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266170
• PubChem CID: 71753237

理论计算性质

• Acid pKa: 15.45629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2830172
• LogD (pH = 7.4): 3.41904
• Log P: 5.7170014
• 摩尔折射率: 173.9449 cm^3
• 极化性: 68.31735 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7
• 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