(1R,3s,6r,8S)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 822179
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H25N3O3/c1-13-2-3-18(10-22-13)26-12-19-9-20(23-27-19)21(25)24-11-16-5-14-4-15(6-16)8-17(24)7-14/h2-3,9-10,14-17H,4-8,11-12H2,1H3/t14-,15+,16+,17-
• InChIKey: MISYPTAFLKKKTP-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazol-3-yl)carbonyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.014445
• LogD (pH = 7.4): 2.2197206
• Log P: 2.2231574
• 摩尔折射率: 100.4369 cm^3
• 极化性: 38.384945 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4