3-methanesulfonyl-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide

• ChemBase ID: 566538
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)CCOC)c1ccccc1)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-23-10-9-19-12-15(14-6-4-3-5-7-14)16(13-19)18-17(20)8-11-24(2,21)22/h3-7,15-16H,8-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: RVSHLKATPOTKSN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-methanesulfonyl-N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]propanamide
• Synonyms: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-phenyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7500803
• LogD (pH = 7.4): -0.5707345
• Log P: -0.48405463
• Molar Refractivity: 94.0935 cm^3
• Polarizability: 37.475384 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.11
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8