(1R,2R,6S,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 416145
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C16H22N2O3/c1-9(2)5-10-6-15(21-17-10)16(19)18-7-11-12(8-18)14-4-3-13(11)20-14/h6,9,11-14H,3-5,7-8H2,1-2H3/t11-,12+,13+,14-
• InChIKey: HFSAWEOKUZECGY-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-isobutyl-5-isoxazolyl)carbonyl]-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): 1.1518123
• LogD (pH = 7.4): 1.151813
• Log P: 1.151813
• 摩尔折射率: 78.1326 cm^3
• 极化性: 29.726093 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: -0.09
• LOG S: -2.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3