(1R,2R,6S,7S)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 741008
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H16N2O2S2/c19-16(11-8-22-15(17-11)14-2-1-5-21-14)18-6-9-10(7-18)13-4-3-12(9)20-13/h1-2,5,8-10,12-13H,3-4,6-7H2/t9-,10+,12+,13-
• InChIKey: WAQCYHFPYAMKTK-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]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): 2.1503341
• LogD (pH = 7.4): 2.1503341
• Log P: 2.1503341
• 摩尔折射率: 95.273 cm^3
• 极化性: 33.19239 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2