4-(4-chlorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]butanamide

• ChemBase ID: 367901
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N([C@@H]1[C@H](CNC1)OC)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-20-14-10-17-9-13(14)18-15(19)4-2-3-11-5-7-12(16)8-6-11/h5-8,13-14,17H,2-4,9-10H2,1H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: GEWNOLZGGAOSRY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1274173
• LogD (pH = 7.4): -0.10228926
• Log P: 2.05754
• Molar Refractivity: 79.2306 cm^3
• Polarizability: 31.469793 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.66
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6