(4aS,8aR)-1-(3-hydroxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 660800
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)10-16-11-17(21-20-16)13-22-8-6-18-15(12-22)4-5-19(25)23(18)7-3-9-24/h11,14-15,18,24H,3-10,12-13H2,1-2H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: FGGGPVGZIOMNSL-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3484701
• LogD (pH = 7.4): 0.29144955
• Log P: 0.649093
• Molar Refractivity: 100.1093 cm^3
• Polarizability: 38.419903 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.94
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7