1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 382673
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)COC)(CCN(c2cc(ncn2)N)C1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncnc(c1)N)O
• InChI: InChI=1S/C15H23N5O3/c1-23-9-14(21)20-5-3-15(22)2-4-19(7-11(15)8-20)13-6-12(16)17-10-18-13/h6,10-11,22H,2-5,7-9H2,1H3,(H2,16,17,18)/t11-,15-/m1/s1
• InChIKey: BYJKEHCYWHCBRZ-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(6-aminopyrimidin-4-yl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387047
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8234456
• LogD (pH = 7.4): -1.5025924
• Log P: -1.286725
• Molar Refractivity: 87.4243 cm^3
• Polarizability: 32.210644 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.78
• LOG S: -2.19
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3