(1S,5R)-3-(4-aminopyrimidin-2-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 355046
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1nccc(n1)N
• InChI: InChI=1S/C18H21N5O/c19-16-8-9-20-18(21-16)22-11-14-6-7-15(12-22)23(17(14)24)10-13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2,(H2,19,20,21)/t14-,15+/m0/s1
• InChIKey: OWMIDFBQRLFTIN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-amino-2-pyrimidinyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82862806
• LogD (pH = 7.4): 1.9037348
• Log P: 2.0842397
• Molar Refractivity: 94.2681 cm^3
• Polarizability: 34.891117 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.75
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3