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

• ChemBase ID: 584348
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-2-7-21-13-5-8-19(10-12(13)3-4-15(21)23)16(24)11-20-9-6-14(22)18-17(20)25/h6,9,12-13H,2-5,7-8,10-11H2,1H3,(H,18,22,25)/t12-,13+/m0/s1
• InChIKey: BUJBUOCZKHVPTI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1086512
• LogD (pH = 7.4): -1.110554
• Log P: -1.1086265
• Molar Refractivity: 90.2012 cm^3
• Polarizability: 34.549824 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.86
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4