N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-3-(4-chlorophenyl)propanamide

• ChemBase ID: 417724
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: N1(C(=O)C)C[C@@H]([C@H](C1)CCC)NC(=O)CCc1ccc(Cl)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C18H25ClN2O2/c1-3-4-15-11-21(13(2)22)12-17(15)20-18(23)10-7-14-5-8-16(19)9-6-14/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: APYMYZQFTQOQIE-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-3-(4-chlorophenyl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-3-(4-chlorophenyl)propanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-3-(4-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6385424
• LogD (pH = 7.4): 2.6385424
• Log P: 2.6385424
• Molar Refractivity: 91.9656 cm^3
• Polarizability: 35.98346 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6