2-(3-methyl-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]ethan-1-one

• ChemBase编号: 314959
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cc1onc(c1)C
• InChI: InChI=1S/C14H18N2O3/c1-8-4-9(19-15-8)5-14(17)16-6-10-11(7-16)13-3-2-12(10)18-13/h4,10-13H,2-3,5-7H2,1H3/t10-,11+,12+,13-
• InChIKey: XBDLPEJHHITNBN-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-methyl-5-isoxazolyl)acetyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30014998
• LogD (pH = 7.4): -0.30014524
• Log P: -0.30014518
• 摩尔折射率: 68.4075 cm^3
• 极化性: 26.262297 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2