(3S)-1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 827544
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: C(=O)(N1C[C@H](CC1)O)c1c(nccc1)SC/C=C/c1ccccc1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1cccnc1SC/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N2O2S/c22-16-10-12-21(14-16)19(23)17-9-4-11-20-18(17)24-13-5-8-15-6-2-1-3-7-15/h1-9,11,16,22H,10,12-14H2/b8-5+/t16-/m0/s1
• InChIKey: IJIUZHCMLDMGJZ-WHWKNOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S)-1-[(2-{[(2E)-3-phenylprop-2-en-1-yl]thio}pyridin-3-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7647285
• LogD (pH = 7.4): 2.7649484
• Log P: 2.7649512
• Molar Refractivity: 99.6846 cm^3
• Polarizability: 37.535946 Å^3
• Polar Surface Area: 53.43 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: 2.6
• LOG S: -3.9
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5