(3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 459203
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: n1c(c(CN2C[C@@H]([C@H](C2)O)N(C)C)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1C[C@@H]([C@H](C1)O)N(C)C)c1cccs1
• InChI: InChI=1S/C21H25N3OS/c1-14-6-7-15-10-16(11-24-12-18(23(2)3)19(25)13-24)21(22-17(15)9-14)20-5-4-8-26-20/h4-10,18-19,25H,11-13H2,1-3H3/t18-,19-/m0/s1
• InChIKey: PXKCCSPFASDEMG-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28891817
• LogD (pH = 7.4): 1.8982534
• Log P: 3.6724942
• Molar Refractivity: 106.9001 cm^3
• Polarizability: 44.227016 Å^3
• Polar Surface Area: 39.6 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: 2.51
• LOG S: -3.02
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4