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

• ChemBase ID: 355283
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NC(C)C)CC1CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)23-20-21-8-16(9-22-20)10-24-12-17-6-7-18(13-24)25(19(17)26)11-15-4-3-5-15/h8-9,14-15,17-18H,3-7,10-13H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: GVAYFNUVDSWCBT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26448837
• LogD (pH = 7.4): 1.7122399
• Log P: 1.898895
• Molar Refractivity: 104.6599 cm^3
• Polarizability: 39.689014 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: 1.92
• LOG S: -3.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6