(4aS,8aR)-1-(3-hydroxypropyl)-6-(pyrimidine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 704573
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncncc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccncn1
• InChI: InChI=1S/C16H22N4O3/c21-9-1-7-20-14-5-8-19(10-12(14)2-3-15(20)22)16(23)13-4-6-17-11-18-13/h4,6,11-12,14,21H,1-3,5,7-10H2/t12-,14+/m0/s1
• InChIKey: LOPDUCOXFRIIDO-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(pyrimidine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(pyrimidine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(pyrimidin-4-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3713012
• LogD (pH = 7.4): -1.3712988
• Log P: -1.3712988
• Molar Refractivity: 84.7422 cm^3
• Polarizability: 32.074947 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.3
• LOG S: -1.72
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4