N-[(3R,4S)-1-[3-(propan-2-yloxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 694416
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)c2cc(OC(C)C)ccc2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-7-16-11-21(12-18(16)20-14(4)22)19(23)15-8-6-9-17(10-15)24-13(2)3/h6,8-10,13,16,18H,5,7,11-12H2,1-4H3,(H,20,22)/t16-,18-/m0/s1
• InChIKey: VJQKKGBBROXGRE-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[3-(propan-2-yloxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-isopropoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-(3-isopropoxybenzoyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2254753
• LogD (pH = 7.4): 2.2254755
• Log P: 2.2254755
• Molar Refractivity: 94.139 cm^3
• Polarizability: 36.41635 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.56
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6