(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 708491
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cccn1
• InChI: InChI=1S/C16H24N4O3/c21-10-2-8-20-14-5-9-18(11-13(14)3-4-15(20)22)16(23)12-19-7-1-6-17-19/h1,6-7,13-14,21H,2-5,8-12H2/t13-,14+/m0/s1
• InChIKey: PHFKAYHIQCPEIR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(pyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(1H-pyrazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5854911
• LogD (pH = 7.4): -1.5853797
• Log P: -1.5853783
• Molar Refractivity: 96.1817 cm^3
• Polarizability: 32.712616 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: -2.42
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5