2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 372911
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(noc(c1)C)NC(=O)CN1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H23N3O2/c1-10-6-15(18-21-10)17-16(20)9-19-7-13-11-2-3-12(5-4-11)14(13)8-19/h6,11-14H,2-5,7-9H2,1H3,(H,17,18,20)/t11-,12+,13-,14+
• InChIKey: DCWHOZGSVLYIBD-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-(5-methyl-3-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.058404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47103217
• LogD (pH = 7.4): 1.284251
• Log P: 1.9324858
• 摩尔折射率: 82.4342 cm^3
• 极化性: 30.72897 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.28
• LOG S: -3.26
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3