3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]phenol

• ChemBase ID: 721445
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C16H24N2O2/c1-4-6-13-10-18(11-15(13)17(2)3)16(20)12-7-5-8-14(19)9-12/h5,7-9,13,15,19H,4,6,10-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: CWTAOXZERNLFJJ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.909549
• LogD (pH = 7.4): 0.6576356
• Log P: 1.6057928
• Molar Refractivity: 81.1148 cm^3
• Polarizability: 31.1338 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: 1.29
• LOG S: -1.74
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4