2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 687021
• Molecular Formular: C16H25ClN2O
• Molecular Mass: 296.8355
• Monoisotopic Mass: 296.16554111
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)O)Cl)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C16H25ClN2O/c1-11(2)13-9-19(10-15(13)18(3)4)8-12-5-6-16(20)14(17)7-12/h5-7,11,13,15,20H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: PEEZUIPGROSRKQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenol
• Synonyms: 2-chloro-4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.915669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.033425875
• LogD (pH = 7.4): 1.5214329
• Log P: 2.059453
• Molar Refractivity: 85.5381 cm^3
• Polarizability: 33.551178 Å^3
• Polar Surface Area: 26.71 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: 2.65
• LOG S: -2.04
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4