2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

• ChemBase编号: 189037
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: [C@H]1(C([C@@H]1CC#N)(C)C)c1c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c([C@H]1[C@H](C1(C)C)CC#N)c([nH]2)C
• InChI: InChI=1S/C17H20N2O/c1-10-15(16-13(7-8-18)17(16,2)3)12-9-11(20-4)5-6-14(12)19-10/h5-6,9,13,16,19H,7H2,1-4H3/t13-,16-/m1/s1
• InChIKey: RCNKLBQKNZWORR-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile
• IUPAC传统名: 2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

登记号

• PubChem SID: 164244947
• PubChem CID: 7078687

理论计算性质

• Acid pKa: 16.643038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9515421
• LogD (pH = 7.4): 2.9515421
• Log P: 2.9515421
• 摩尔折射率: 79.964 cm^3
• 极化性: 31.842505 Å^3
• 极化表面积: 48.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds