N-[(3S,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 320165
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)SC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1cc(C)c2c(n1)cc(cc2)SC
• InChI: InChI=1S/C20H27N3OS/c1-5-6-15-11-23(12-19(15)21-14(3)24)20-9-13(2)17-8-7-16(25-4)10-18(17)22-20/h7-10,15,19H,5-6,11-12H2,1-4H3,(H,21,24)/t15-,19-/m1/s1
• InChIKey: GDWLJMCZQDFKCQ-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[4-methyl-7-(methylthio)-2-quinolinyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.565077
• LogD (pH = 7.4): 4.28743
• Log P: 4.3135657
• Molar Refractivity: 106.1001 cm^3
• Polarizability: 41.800747 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.56
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5