2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 189564
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3cnccc3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NCc3cccnc3)/CC[C@]12C
• InChI: InChI=1S/C29H37N3O3/c1-4-29(34)14-11-25-23-8-7-21-16-22(9-12-27(21,2)24(23)10-13-28(25,29)3)32-35-19-26(33)31-18-20-6-5-15-30-17-20/h1,5-6,15-17,23-25,34H,7-14,18-19H2,2-3H3,(H,31,33)/t23?,24?,25?,27-,28-,29+/m0/s1
• InChIKey: NHESOHMXNSEJIW-RIHWLYKESA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-({[(2R,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-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164245474
• PubChem CID: 71753130

理论计算性质

• Acid pKa: 13.893848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.229188
• LogD (pH = 7.4): 3.3051622
• Log P: 3.306233
• 摩尔折射率: 135.4628 cm^3
• 极化性: 52.618023 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