N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 473887
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)c1ccccc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)CC(=O)N)CCS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O4S/c1-24(22,23)8-7-16(21)18-14-10-19(11-15(17)20)9-13(14)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H2,17,20)(H,18,21)/t13-,14+/m1/s1
• InChIKey: WRYRQVQERRKQHY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9642917
• LogD (pH = 7.4): -1.7691907
• Log P: -1.7660384
• Molar Refractivity: 90.9568 cm^3
• Polarizability: 36.177135 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 7