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

• ChemBase编号: 510944
• 分子式: C19H26N2O6S
• 平均质量: 410.48454
• 单一同位素质量: 410.15115756
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3[C@H](C(=O)OC)CCC3)cccc2)CC1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H26N2O6S/c1-26-19(23)16-7-5-11-21(16)18(22)15-6-3-4-8-17(15)27-14-9-12-20(13-10-14)28(2,24)25/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3/t16-/m0/s1
• InChIKey: DANYDHNIXCXOPO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(2-{[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): 0.10393735
• LogD (pH = 7.4): 0.10393737
• Log P: 0.10393737
• 摩尔折射率: 102.8563 cm^3
• 极化性: 40.66397 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: 0.94
• LOG S: -3.12
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4