1-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase ID: 677035
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(C(=O)c2c3c(ccc2O)cccc3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-2-5-13-10-20(11-15(13)19)18(22)17-14-7-4-3-6-12(14)8-9-16(17)21/h3-4,6-9,13,15,21H,2,5,10-11,19H2,1H3/t13-,15-/m0/s1
• InChIKey: OQWWJENNKPAEFO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]naphthalen-2-ol
• Synonyms: 1-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9688478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30029425
• LogD (pH = 7.4): 1.6866465
• Log P: 2.1935267
• Molar Refractivity: 87.4957 cm^3
• Polarizability: 34.98314 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -2.89
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3