(4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 760810
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)COC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)COC
• InChI: InChI=1S/C18H29N5O2/c1-19-6-8-23-16-5-7-22(12-15(16)3-4-18(23)24)11-14-9-20-17(13-25-2)21-10-14/h9-10,15-16,19H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: BGUHLRHOKUXHSX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.4296 cm^3
• Polarizability: 37.816673 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.1817875
• LogD (pH = 7.4): -3.2822704
• Log P: -0.56289536

供应商提供(Chembridge)

• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: -0.92
• LOG S: -2.26