(1R,3s,6r,8S)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 369034
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2[C@H]3C[C@H]4C[C@@H](C3)C[C@H](C2)C4)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H24N2O3/c1-10-15(9-21-2)16(18-22-10)17(20)19-8-13-4-11-3-12(5-13)7-14(19)6-11/h11-14H,3-9H2,1-2H3/t11-,12+,13+,14-
• InChIKey: CKYBZGCYUFFLOV-LVEBTZEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8979948
• LogD (pH = 7.4): 1.8979948
• Log P: 1.8979948
• 摩尔折射率: 83.7658 cm^3
• 极化性: 31.556337 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