1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 788055
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23NO3S/c1-23(21,22)15-6-2-12(3-7-15)8-18(20)19-10-16-13-4-5-14(9-13)17(16)11-19/h2-3,6-7,13-14,16-17H,4-5,8-11H2,1H3/t13-,14+,16-,17+
• InChIKey: AYTCXLIEMSIBAT-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-{[4-(methylsulfonyl)phenyl]acetyl}-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3186103
• LogD (pH = 7.4): 1.3186103
• Log P: 1.3186103
• 摩尔折射率: 89.5628 cm^3
• 极化性: 35.589222 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.96
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3