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

• ChemBase ID: 687627
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)COc2cc3c(cc2)cccc3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-3-6-18-12-23(13-20(18)22-15(2)24)21(25)14-26-19-10-9-16-7-4-5-8-17(16)11-19/h4-5,7-11,18,20H,3,6,12-14H2,1-2H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: XFUMECMOSPCPTA-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5925865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2619696
• LogD (pH = 7.4): 2.2619696
• Log P: 2.2619696
• Molar Refractivity: 100.2502 cm^3
• Polarizability: 40.45583 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: 2.69
• LOG S: -4.08
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6