2-({4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 451765
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-13(2)16-11-20(12-17(16)19(3)4)18(22)14-5-7-15(8-6-14)23-10-9-21/h5-8,13,16-17,21H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: YGSZZZBEBCQHEA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• Synonyms: 2-[(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}phenyl)thio]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.106159
• LogD (pH = 7.4): 0.45427147
• Log P: 2.1274257
• Molar Refractivity: 98.3359 cm^3
• Polarizability: 37.877144 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6