(4aS,8aR)-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 534992
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H22N4O3S/c24-17-4-3-13-11-22(19(26)15-10-20-12-21-18(15)25)7-6-16(13)23(17)8-5-14-2-1-9-27-14/h1-2,9-10,12-13,16H,3-8,11H2,(H,20,21,25)/t13-,16+/m0/s1
• InChIKey: QEYSVDBWDBIGTQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-oxo-3H-pyrimidine-5-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12106041
• LogD (pH = 7.4): 0.114429414
• Log P: 0.12115094
• Molar Refractivity: 101.2794 cm^3
• Polarizability: 38.603634 Å^3
• Polar Surface Area: 82.08 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: -0.31
• LOG S: -3.06
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4