(3S,4S)-4-(morpholin-4-yl)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 493981
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: N1(C(=O)c2cc(sc2)CCC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H24N2O3S/c1-2-3-13-8-12(11-22-13)16(20)18-9-14(15(19)10-18)17-4-6-21-7-5-17/h8,11,14-15,19H,2-7,9-10H2,1H3/t14-,15-/m0/s1
• InChIKey: FCXKGLDYZBNITE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-morpholinyl)-1-[(5-propyl-3-thienyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1158625
• LogD (pH = 7.4): 1.6319008
• Log P: 1.6447296
• Molar Refractivity: 86.9742 cm^3
• Polarizability: 33.424282 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.88
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4