(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 521356
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NCC)CC1CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)10-23-12-16-6-7-17(13-23)24(18(16)25)11-14-4-3-5-14/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: UYDQRXZKEUFSAO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15324949
• LogD (pH = 7.4): 1.2952435
• Log P: 1.4823201
• Molar Refractivity: 100.2411 cm^3
• Polarizability: 37.848675 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.04
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6