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

• ChemBase ID: 827558
• Molecular Formular: C19H25ClN2O6S
• Molecular Mass: 444.9296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.707982
• LogD (pH = 7.4): 0.70798206
• Log P: 0.70798206
• Molar Refractivity: 107.6611 cm^3
• Polarizability: 42.6161 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: 1.47
• LOG S: -4.12
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4