(1R,2S,6R,7S)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 661506
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O3/c1-10-15(9-21-2)16(18-22-10)17(20)19-7-13-11-3-4-12(6-5-11)14(13)8-19/h11-14H,3-9H2,1-2H3/t11-,12+,13-,14+
• InChIKey: VBDVWGKKRAIVSJ-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7684388
• LogD (pH = 7.4): 1.7684388
• Log P: 1.7684388
• 摩尔折射率: 83.8956 cm^3
• 极化性: 31.556341 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3