(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 420987
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(=O)nccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H25N5O3/c1-18-7-10-22-14-5-9-20(11-13(14)3-4-15(22)23)16(24)12-21-8-2-6-19-17(21)25/h2,6,8,13-14,18H,3-5,7,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: NKCHJYDZPDAOGG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(2-oxopyrimidin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2-oxopyrimidin-1(2H)-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.233849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.324193
• LogD (pH = 7.4): -4.272855
• Log P: -2.1434758
• Molar Refractivity: 92.7625 cm^3
• Polarizability: 35.548206 Å^3
• Polar Surface Area: 85.32 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: -1.32
• LOG S: -1.92
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5