5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 389491
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c22-16-15(6-18-11-19-16)17(23)21-9-13-4-5-14(10-21)20(8-13)7-12-2-1-3-12/h6,11-14H,1-5,7-10H2,(H,18,19,22)/t13-,14-/m1/s1
• InChIKey: UXQDWKOZLSSAIK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9736395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0453017
• LogD (pH = 7.4): -1.6915818
• Log P: -0.42802235
• Molar Refractivity: 86.9636 cm^3
• Polarizability: 33.571754 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.71
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3