(3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 747099
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H26N2O2/c1-13-11-21(12-19(13,23)16-6-4-7-16)18(22)15-9-14-5-2-3-8-17(14)20-10-15/h9-10,13,16,23H,2-8,11-12H2,1H3/t13-,19+/m1/s1
• InChIKey: NAMWDQICHSTBBX-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2233694
• LogD (pH = 7.4): 2.2655072
• Log P: 2.266074
• Molar Refractivity: 89.5392 cm^3
• Polarizability: 34.48308 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.02
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2