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

• ChemBase ID: 603368
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: c1(CN2C[C@@H](C[C@H]2CO)N(C)C)c(c(ccc1Cl)O)Cl
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(Cl)ccc(c1Cl)O)N(C)C
• InChI: InChI=1S/C14H20Cl2N2O2/c1-17(2)9-5-10(8-19)18(6-9)7-11-12(15)3-4-13(20)14(11)16/h3-4,9-10,19-20H,5-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: NPMLCJZNUULCRP-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3667636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7929081
• LogD (pH = 7.4): 0.6562838
• Log P: 0.831094
• Molar Refractivity: 82.7394 cm^3
• Polarizability: 32.395466 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.08
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4