5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 658606
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)5-8-23-15-6-7-22(11-13(15)3-4-16(23)24)17(25)9-14-10-20-19(27)21-18(14)26/h10,12-13,15H,3-9,11H2,1-2H3,(H2,20,21,26,27)/t13-,15+/m0/s1
• InChIKey: RVMMEEXLUPCULY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(4aS*,8aR*)-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55885005
• LogD (pH = 7.4): -0.5611018
• Log P: -0.55882066
• Molar Refractivity: 98.993 cm^3
• Polarizability: 38.20779 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.15
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5