1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 544326
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H26N2O2/c1-3-17-18(7-4-12(2)20-17)23-11-19(22)21-9-15-13-5-6-14(8-13)16(15)10-21/h4,7,13-16H,3,5-6,8-11H2,1-2H3/t13-,14+,15-,16+
• InChIKey: GREVZQORFCLAKH-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 16.578142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2915192
• LogD (pH = 7.4): 1.889091
• Log P: 1.9064693
• 摩尔折射率: 88.4524 cm^3
• 极化性: 34.75745 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4