2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide

• ChemBase ID: 595403
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCN(C3)CC(=O)N(C)C)O)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)CC(=O)N(C)C)O)C
• InChI: InChI=1S/C18H29N5O2/c1-13-9-19-14(2)20-17(13)23-8-6-18(25)5-7-22(10-15(18)11-23)12-16(24)21(3)4/h9,15,25H,5-8,10-12H2,1-4H3/t15-,18-/m0/s1
• InChIKey: YWDQIKUGLUVGOK-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aS*,8aS*)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.472774
• LogD (pH = 7.4): -0.256584
• Log P: 0.07889873
• Molar Refractivity: 99.0516 cm^3
• Polarizability: 37.216755 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.6
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3