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

• ChemBase ID: 739999
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C20H26N2O2/c1-4-7-16-12-22(13-18(16)21(2)3)20(24)17-10-14-8-5-6-9-15(14)11-19(17)23/h5-6,8-11,16,18,23H,4,7,12-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: BKVUIFWWSMLQSD-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.914852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8222384
• LogD (pH = 7.4): 2.3782108
• Log P: 2.7501986
• Molar Refractivity: 97.565 cm^3
• Polarizability: 38.67197 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.45
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4