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

• ChemBase编号: 209401
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccncc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)NCc1ccncc1
• InChI: InChI=1S/C28H39N3O3/c1-26-11-6-21(31-34-18-25(32)30-17-19-9-14-29-15-10-19)16-20(26)4-5-22-23(26)7-12-27(2)24(22)8-13-28(27,3)33/h9-10,14-16,22-24,33H,4-8,11-13,17-18H2,1-3H3,(H,30,32)/t22-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: CAYKWSOIEDZWET-BDPSOKNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265311
• PubChem CID: 16402760

理论计算性质

• Acid pKa: 13.977617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.320688
• LogD (pH = 7.4): 3.4332788
• Log P: 3.434958
• 摩尔折射率: 132.6312 cm^3
• 极化性: 51.873127 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: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds