1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 615581
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1onc(c1)O
• InChI: InChI=1S/C16H22N2O3/c19-15-7-12(21-17-15)5-6-16(20)18-8-13-10-1-2-11(4-3-10)14(13)9-18/h7,10-11,13-14H,1-6,8-9H2,(H,17,19)/t10-,11+,13-,14+
• InChIKey: CCHBAOLASLKLDO-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6616969
• LogD (pH = 7.4): 0.45117512
• Log P: 1.7869704
• 摩尔折射率: 78.5291 cm^3
• 极化性: 29.917059 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 2.34
• LOG S: -3.32
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3