(2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 458634
• Molecular Formular: C23H29FN2O3S
• Molecular Mass: 432.5513632
• Monoisotopic Mass: 432.18829202
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O3S/c1-15(2)25-23(27)21-12-20(30-19-9-6-17(24)7-10-19)14-26(21)13-16-5-8-18(28-3)11-22(16)29-4/h5-11,15,20-21H,12-14H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: CFKBSFOMXRDFHU-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,4-dimethoxybenzyl)-4-[(4-fluorophenyl)thio]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2184982
• LogD (pH = 7.4): 3.5730233
• Log P: 3.7146883
• Molar Refractivity: 119.0496 cm^3
• Polarizability: 46.236214 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.453059

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -4.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5