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

• ChemBase ID: 510944
• Molecular Formular: C19H26N2O6S
• Molecular Mass: 410.48454
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10393735
• LogD (pH = 7.4): 0.10393737
• Log P: 0.10393737
• Molar Refractivity: 102.8563 cm^3
• Polarizability: 40.66397 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.94
• LOG S: -3.12
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4