N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 373106
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H17N3O3/c17-11-6-10(15-13(19)16-11)12(18)14-9-5-4-7-2-1-3-8(7)9/h6-9H,1-5H2,(H,14,18)(H2,15,16,17,19)/t7-,8-,9-/m0/s1
• InChIKey: MOWQXMBPTOJNPA-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818304
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.1763985
• LogD (pH = 7.4): 0.16052642
• Log P: 0.17660551
• Molar Refractivity: 68.2257 cm^3
• Polarizability: 25.9514 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.59
• LOG S: -1.62
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 2