(1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 399082
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3[C@@H]([C@@H]4O[C@H]3CC4)C2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H21NO3S/c1-21(18,19)12-4-2-11(3-5-12)8-17-9-13-14(10-17)16-7-6-15(13)20-16/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-
• InChIKey: NAYQDUCSKVQFGB-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[4-(methylsulfonyl)benzyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0618705
• LogD (pH = 7.4): 0.5094642
• Log P: 0.78748566
• 摩尔折射率: 82.1196 cm^3
• 极化性: 32.912746 Å^3
• 极化表面积: 46.61 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: 1.66
• LOG S: -1.85
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3