N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 525725
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-5-6-15-11-21(12-17(15)20-13(2)22)19(23)9-14-7-8-16(24-3)10-18(14)25-4/h7-8,10,15,17H,5-6,9,11-12H2,1-4H3,(H,20,22)/t15-,17-/m1/s1
• InChIKey: XWLHCVKJHGATCM-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2745866
• LogD (pH = 7.4): 1.2745867
• Log P: 1.2745867
• Molar Refractivity: 95.4862 cm^3
• Polarizability: 37.32023 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.06
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7