(4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 706636
• Molecular Formular: C13H20ClN5O
• Molecular Mass: 297.7838
• Monoisotopic Mass: 297.13563797
• SMILES: c1(nc(nc(c1Cl)C)N)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Nc1nc(N2CC[C@@]3([C@H](C2)CNCC3)O)c(c(n1)C)Cl
• InChI: InChI=1S/C13H20ClN5O/c1-8-10(14)11(18-12(15)17-8)19-5-3-13(20)2-4-16-6-9(13)7-19/h9,16,20H,2-7H2,1H3,(H2,15,17,18)/t9-,13-/m0/s1
• InChIKey: LRECPABDXNPPPG-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388477
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.529516
• LogD (pH = 7.4): -2.211263
• Log P: 0.09719755
• Molar Refractivity: 80.4338 cm^3
• Polarizability: 29.941786 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -1.49
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 1