1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase ID: 428318
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(25-15-13-23(27)12-14-24-16-21(23)17-25)11-8-18-6-9-20(10-7-18)19-4-2-1-3-5-19/h1-7,9-10,21,24,27H,8,11-17H2/t21-,23-/m0/s1
• InChIKey: CWPPKNMTEXCWJK-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one
• Synonyms: (4aS*,8aS*)-2-(3-biphenyl-4-ylpropanoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0848624
• LogD (pH = 7.4): -0.07801747
• Log P: 2.1028833
• Molar Refractivity: 107.6451 cm^3
• Polarizability: 43.473003 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.56
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4