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

• ChemBase ID: 561217
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1ccc(cc1)CC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)N(C)C
• InChI: InChI=1S/C16H26N2O/c1-4-13-5-7-14(8-6-13)10-18-11-15(17(2)3)9-16(18)12-19/h5-8,15-16,19H,4,9-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ORIFLEDCDYUXSA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3583064
• LogD (pH = 7.4): 0.13257208
• Log P: 2.209144
• Molar Refractivity: 80.7911 cm^3
• Polarizability: 31.633585 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.43
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5