N-[(3S,4R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 419309
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cccnc1SC
• InChI: InChI=1S/C15H23N3O3S2/c1-4-6-11-9-18(10-13(11)17-23(3,20)21)15(19)12-7-5-8-16-14(12)22-2/h5,7-8,11,13,17H,4,6,9-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: UZZPFTTUMZRCBZ-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5329895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1095257
• LogD (pH = 7.4): 1.1095182
• Log P: 1.1098049
• Molar Refractivity: 93.0249 cm^3
• Polarizability: 36.529507 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.61
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5