[(2S,4R)-1-[(3,4-dichlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase ID: 824530
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(c(c1)Cl)Cl)N(C)C
• InChI: InChI=1S/C14H20Cl2N2O/c1-17(2)11-6-12(9-19)18(8-11)7-10-3-4-13(15)14(16)5-10/h3-5,11-12,19H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: VHVQZGAJXSHVPU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-[(3,4-dichlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-[(3,4-dichlorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-1-(3,4-dichlorobenzyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81579643
• LogD (pH = 7.4): 0.7104951
• Log P: 2.4592433
• Molar Refractivity: 80.7585 cm^3
• Polarizability: 31.769297 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: 2.79
• LOG S: -2.79
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4