(1S,4S)-2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 474263
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N1(C(=O)c2c(OC3CCN(S(=O)(=O)C)CC3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H26N2O4S/c1-26(23,24)20-10-8-16(9-11-20)25-18-5-3-2-4-17(18)19(22)21-13-14-6-7-15(21)12-14/h2-5,14-16H,6-13H2,1H3/t14-,15-/m0/s1
• InChIKey: DPQFUCXSSDNBEZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66387933
• LogD (pH = 7.4): 0.6638794
• Log P: 0.6638794
• 摩尔折射率: 99.2685 cm^3
• 极化性: 39.10093 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3