(4aS,8aS)-2-[6-(methoxymethyl)pyrimidin-4-yl]-7-propyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 821445
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(c2cc(ncn2)COC)C[C@H]2[C@@](CC1)(CCN(C2)CCC)O
• Canonical SMILES: CCCN1CC[C@]2([C@@H](C1)CN(CC2)c1ncnc(c1)COC)O
• InChI: InChI=1S/C17H28N4O2/c1-3-6-20-7-4-17(22)5-8-21(11-14(17)10-20)16-9-15(12-23-2)18-13-19-16/h9,13-14,22H,3-8,10-12H2,1-2H3/t14-,17-/m0/s1
• InChIKey: NJKDOTNSFDIBIN-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[6-(methoxymethyl)pyrimidin-4-yl]-7-propyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[6-(methoxymethyl)pyrimidin-4-yl]-7-propyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[6-(methoxymethyl)pyrimidin-4-yl]-7-propyloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.388742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5174136
• LogD (pH = 7.4): -0.95278114
• Log P: 0.73154956
• Molar Refractivity: 92.0033 cm^3
• Polarizability: 34.995644 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -0.84
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5