1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 746951
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H20N4O3/c19-12-4-7-17(14(21)16-12)8-5-13(20)18-10-1-2-11(18)9-15-6-3-10/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,19,21)/t10-,11+/m1/s1
• InChIKey: HUMWFJFWWJNMRO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.154037
• LogD (pH = 7.4): -2.5584462
• Log P: -1.476195
• Molar Refractivity: 75.7678 cm^3
• Polarizability: 29.308935 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.18
• LOG S: -1.63
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 3