N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 411383
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C19H30N2O3/c1-5-6-16-11-21(12-18(16)20-14(2)22)10-15-7-8-19(24-4)17(9-15)13-23-3/h7-9,16,18H,5-6,10-13H2,1-4H3,(H,20,22)/t16-,18-/m1/s1
• InChIKey: YVZAURPXWFPJCL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72464776
• LogD (pH = 7.4): 1.0482408
• Log P: 1.9712737
• Molar Refractivity: 96.2096 cm^3
• Polarizability: 37.63199 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.22
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8