(4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase ID: 362477
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1C[C@@]2([C@H](NCCC2)CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-16-22-12-6-13-23-20(22)11-14-25(15-22)21(27)24-19-10-5-4-9-18(19)17-7-2-1-3-8-17/h1-5,7-10,20,23,26H,6,11-16H2,(H,24,27)/t20-,22-/m1/s1
• InChIKey: BBCZQKCYSMUKNM-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC Traditional name: (4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-octahydro-1,6-naphthyridine-6-carboxamide
• Synonyms: (4aS*,8aR*)-N-2-biphenylyl-4a-(hydroxymethyl)octahydro-1,6-naphthyridine-6(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.73672 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.777886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.92429155
• LogD (pH = 7.4): -0.027864829
• Log P: 2.277686
• Molar Refractivity: 108.0871 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3
• Log P: 2.43
• LOG S: -3.94