(3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 657003
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H26N2O2/c1-13-11-21(12-19(13,23)15-7-3-8-15)18(22)16-9-2-5-14-6-4-10-20-17(14)16/h2,5,9,13,15,20,23H,3-4,6-8,10-12H2,1H3/t13-,19+/m1/s1
• InChIKey: JBVWJFZKFIBXAM-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7634025
• LogD (pH = 7.4): 2.7647936
• Log P: 2.7648115
• Molar Refractivity: 92.7421 cm^3
• Polarizability: 34.753872 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.59
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2