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

• ChemBase ID: 654499
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nc(ccn1)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)OC
• InChI: InChI=1S/C16H25N5O2/c1-17-8-10-21-13-6-9-20(11-12(13)3-4-15(21)22)16-18-7-5-14(19-16)23-2/h5,7,12-13,17H,3-4,6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: NRXJDIMWLIRWGT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7962198
• LogD (pH = 7.4): -1.695831
• Log P: 0.4342135
• Molar Refractivity: 88.9604 cm^3
• Polarizability: 33.75542 Å^3
• Polar Surface Area: 70.59 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: 1.65
• LOG S: -2.94
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5