N-[(3S,4R)-1-(2-methanesulfonylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 716664
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: N1(C(=O)CS(=O)(=O)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-11(19)17-15-9-18(16(20)10-24(3,21)22)8-14(15)12-4-6-13(23-2)7-5-12/h4-7,14-15H,8-10H2,1-3H3,(H,17,19)/t14-,15+/m0/s1
• InChIKey: ZFCJVINIYXFOIW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-methanesulfonylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-methanesulfonylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(methylsulfonyl)acetyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.544035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3008821
• LogD (pH = 7.4): -1.3305508
• Log P: -1.3004904
• Molar Refractivity: 88.919 cm^3
• Polarizability: 35.35996 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.97
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5