3-hydroxy-N-[(3R,4S)-4-phenyl-1-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 372246
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCO)c1ccccc1)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C(C)C
• InChI: InChI=1S/C16H24N2O2/c1-12(2)18-10-14(13-6-4-3-5-7-13)15(11-18)17-16(20)8-9-19/h3-7,12,14-15,19H,8-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: ZDHVKAMYEWCYGI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[(3R,4S)-4-phenyl-1-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-hydroxy-N-[(3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl]propanamide
• Synonyms: 3-hydroxy-N-[(3R*,4S*)-1-isopropyl-4-phenyl-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0578527
• LogD (pH = 7.4): -0.3520899
• Log P: 0.96650934
• Molar Refractivity: 80.0287 cm^3
• Polarizability: 31.367582 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.14
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5