(4S,4aS,8aS)-1-(6-aminopyridine-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 634290
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-19-11-10-15(14-23-19)20(25)24-13-12-21(26,16-6-2-1-3-7-16)17-8-4-5-9-18(17)24/h1-3,6-7,10-11,14,17-18,26H,4-5,8-9,12-13H2,(H2,22,23)/t17-,18-,21+/m0/s1
• InChIKey: RUBMOXOCMKPOOB-BBTUJRGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(6-aminopyridine-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(6-aminopyridine-3-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(6-amino-3-pyridinyl)carbonyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.00031
• LogD (pH = 7.4): 2.1817298
• Log P: 2.1846626
• Molar Refractivity: 102.1713 cm^3
• Polarizability: 38.726852 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.96
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2