(3R)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-ol

• ChemBase编号: 589797
• 分子式: C17H23ClN2O5S
• 平均质量: 402.89292
• 单一同位素质量: 402.10162053
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C[C@@H](CC3)O)cc2)Cl)CC1)C
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23ClN2O5S/c1-26(23,24)20-8-5-14(6-9-20)25-16-3-2-12(10-15(16)18)17(22)19-7-4-13(21)11-19/h2-3,10,13-14,21H,4-9,11H2,1H3/t13-/m1/s1
• InChIKey: FREQDYCMHVKDGA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-ol
• 别名: (3R)-1-(3-chloro-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.82688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27554932
• LogD (pH = 7.4): -0.27554923
• Log P: -0.2755492
• 摩尔折射率: 98.38 cm^3
• 极化性: 38.76044 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.46
• LOG S: -2.53
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3