(4aS,8aS)-2-[(3-phenylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 369298
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: [C@@]12([C@H](CN(Cc3cc(c4ccccc4)ccc3)CC1)CNCC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c24-21-9-11-22-14-20(21)16-23(12-10-21)15-17-5-4-8-19(13-17)18-6-2-1-3-7-18/h1-8,13,20,22,24H,9-12,14-16H2/t20-,21-/m0/s1
• InChIKey: JAKRMXSVFYWABM-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(3-phenylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(3-phenylphenyl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(biphenyl-3-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1127853
• LogD (pH = 7.4): -0.6319582
• Log P: 2.3215537
• Molar Refractivity: 98.6636 cm^3
• Polarizability: 40.169968 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -2.8
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3