(1S,6R)-9-(2-aminopyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 341058
• Molecular Formular: C11H15N5O
• Molecular Mass: 233.2697
• Monoisotopic Mass: 233.12766013
• SMILES: c1(nc(ncc1)N)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccnc(n1)N
• InChI: InChI=1S/C11H15N5O/c12-11-13-4-3-9(15-11)16-7-1-2-8(16)6-14-10(17)5-7/h3-4,7-8H,1-2,5-6H2,(H,14,17)(H2,12,13,15)/t7-,8+/m1/s1
• InChIKey: DHEFDTYPIYWKNV-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(2-aminopyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2-aminopyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(2-aminopyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.207071
• LogD (pH = 7.4): -0.13250232
• Log P: 0.08763307
• Molar Refractivity: 64.5261 cm^3
• Polarizability: 23.499588 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.02
• LOG S: -2.2
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 1