5-chloro-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 820087
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1O)Cl)N(C)C
• InChI: InChI=1S/C14H19ClN2O3/c1-16(2)10-6-11(8-18)17(7-10)14(20)12-4-3-9(15)5-13(12)19/h3-5,10-11,18-19H,6-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XXQSCLYEOCATNJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 5-chloro-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 5-chloro-2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.393123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1669503
• LogD (pH = 7.4): 0.34265423
• Log P: 0.47269475
• Molar Refractivity: 78.2637 cm^3
• Polarizability: 29.99818 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -2.37
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3