(1R,5S)-6-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 517768
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: N1(C(=O)c2c(OC3CCN(S(=O)(=O)C)CC3)cccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C20H28N2O4S/c1-27(24,25)21-11-9-17(10-12-21)26-19-8-3-2-7-18(19)20(23)22-14-15-5-4-6-16(22)13-15/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t15-,16+/m1/s1
• InChIKey: CADIFVCPEQZTRQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1084479
• LogD (pH = 7.4): 1.108448
• Log P: 1.108448
• 摩尔折射率: 103.8695 cm^3
• 极化性: 40.935326 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: 1.59
• LOG S: -3.23
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3