1-{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: 693389
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=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)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)5-10-23-15-6-8-21(11-14(15)3-4-17(23)25)18(26)12-22-9-7-16(24)20-19(22)27/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: HYZGWDPRJQVOBN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{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: 1-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{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: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37706345
• LogD (pH = 7.4): -0.37896618
• Log P: -0.3770387
• Molar Refractivity: 99.3508 cm^3
• Polarizability: 38.20779 Å^3
• Polar Surface Area: 90.03 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: 0.66
• LOG S: -2.51
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5