2-({4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 692688
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• InChI: InChI=1S/C16H24N2O2S/c1-2-3-13-10-18(11-15(13)17)16(20)12-4-6-14(7-5-12)21-9-8-19/h4-7,13,15,19H,2-3,8-11,17H2,1H3/t13-,15-/m0/s1
• InChIKey: MOLJYNXDSZZJTC-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• Synonyms: 2-[(4-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}phenyl)thio]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5105846
• LogD (pH = 7.4): -0.51256794
• Log P: 1.4693469
• Molar Refractivity: 88.319 cm^3
• Polarizability: 34.19342 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.52
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6