5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 491145
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O5/c1-20-11-13(16(24)19-18(20)26)17(25)21-8-6-14-12(10-21)4-5-15(23)22(14)7-3-9-27-2/h11-12,14H,3-10H2,1-2H3,(H,19,24,26)/t12-,14+/m0/s1
• InChIKey: VEYBQALJHJILRG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.865857
• LogD (pH = 7.4): -1.8769563
• Log P: -1.8657128
• Molar Refractivity: 96.8272 cm^3
• Polarizability: 37.116245 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.77
• LOG S: -1.76
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5