6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 497521
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H20N2O4S/c20-17-6-1-10-7-11(2-3-14(10)18-17)24(21,22)19-8-12-13(9-19)16-5-4-15(12)23-16/h2-3,7,12-13,15-16H,1,4-6,8-9H2,(H,18,20)/t12-,13+,15+,16-
• InChIKey: PXPXTCUSTWZGKG-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylsulfonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.106646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60253626
• LogD (pH = 7.4): 0.6025355
• Log P: 0.60253626
• 摩尔折射率: 89.6525 cm^3
• 极化性: 34.891987 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1