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

• ChemBase编号: 639896
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O2/c1-3-15-18-10(2)16(21-15)17(20)19-8-13-11-4-5-12(7-6-11)14(13)9-19/h11-14H,3-9H2,1-2H3/t11-,12+,13-,14+
• InChIKey: FJWJLXWTVOARJQ-KPWCQOOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7595676
• LogD (pH = 7.4): 1.7595683
• Log P: 1.7595683
• 摩尔折射率: 80.3548 cm^3
• 极化性: 30.764017 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.51
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2