(1R,2R,6S,7S)-4-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 466064
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: S(=O)(=O)(c1cc(sc1C)c1oncc1)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1ccno1
• InChI: InChI=1S/C16H18N2O4S2/c1-9-16(6-15(23-9)14-4-5-17-22-14)24(19,20)18-7-10-11(8-18)13-3-2-12(10)21-13/h4-6,10-13H,2-3,7-8H2,1H3/t10-,11+,12+,13-
• InChIKey: ZKDJHIWNPPUZAT-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-ylsulfonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[5-(5-isoxazolyl)-2-methyl-3-thienyl]sulfonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4139432
• LogD (pH = 7.4): 1.413944
• Log P: 1.413944
• 摩尔折射率: 89.9265 cm^3
• 极化性: 36.304653 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2