N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 345413
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C)O
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O2/c1-10-13(11(2)19-17(22)18-10)7-9-16(21)20-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,20,21)(H,18,19,22)/t12-,14-,15-/m0/s1
• InChIKey: RMJSUGHNEWJCES-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1742766
• LogD (pH = 7.4): 2.1742828
• Log P: 2.1742835
• Molar Refractivity: 84.6919 cm^3
• Polarizability: 32.694313 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.83
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4