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

• ChemBase ID: 694602
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C16H25N5O/c1-12-18-7-5-15(19-12)20-9-6-14-13(11-20)3-4-16(22)21(14)10-8-17-2/h5,7,13-14,17H,3-4,6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CWGGWEJEFBRMLA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5720196
• LogD (pH = 7.4): -1.6088042
• Log P: 0.56347287
• Molar Refractivity: 87.1756 cm^3
• Polarizability: 32.97884 Å^3
• Polar Surface Area: 61.36 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: -0.01
• LOG S: -2.71
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4