(1S,6R)-9-(pyrimidin-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 604907
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cncnc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cncnc1
• InChI: InChI=1S/C12H16N4O/c17-12-3-10-1-2-11(6-15-12)16(10)7-9-4-13-8-14-5-9/h4-5,8,10-11H,1-3,6-7H2,(H,15,17)/t10-,11+/m1/s1
• InChIKey: INYOXSOUZXVTGG-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(pyrimidin-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(pyrimidin-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(pyrimidin-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1136708
• LogD (pH = 7.4): -1.3403522
• Log P: -0.52333164
• Molar Refractivity: 63.6803 cm^3
• Polarizability: 24.554962 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -1.51
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2