methyl (2S)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 827558
• 分子式: C19H25ClN2O6S
• 平均质量: 444.9296
• 单一同位素质量: 444.11218521
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3[C@H](C(=O)OC)CCC3)cc2)Cl)CC1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H25ClN2O6S/c1-27-19(24)16-4-3-9-22(16)18(23)13-5-6-17(15(20)12-13)28-14-7-10-21(11-8-14)29(2,25)26/h5-6,12,14,16H,3-4,7-11H2,1-2H3/t16-/m0/s1
• InChIKey: GNMUQZYUNRRVJW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.707982
• LogD (pH = 7.4): 0.70798206
• Log P: 0.70798206
• 摩尔折射率: 107.6611 cm^3
• 极化性: 42.6161 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.12
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4