1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase ID: 452448
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)c(n(nc1c1ccccc1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-20-26(27(21-10-5-3-6-11-21)29-32(20)23-13-7-4-8-14-23)28(34)31-16-9-12-22-18-30(17-15-24(22)31)25(33)19-35-2/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3/t22-,24+/m1/s1
• InChIKey: PITCKYHFCHLSSB-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aS*)-6-(methoxyacetyl)-1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.833563
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.119605
• LogD (pH = 7.4): 3.1196318
• Log P: 3.119632
• Molar Refractivity: 136.6669 cm^3
• Polarizability: 53.666023 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.95
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4