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

• ChemBase ID: 461370
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)N)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O/c19-15-8-16(22-18(20)21-15)23-10-13-6-7-14(11-23)24(17(13)25)9-12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-11H2,(H4,19,20,21,22)/t13-,14+/m0/s1
• InChIKey: LDFUQODHXXRPNQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.079113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3843091
• LogD (pH = 7.4): 1.6723287
• Log P: 1.8497714
• Molar Refractivity: 99.282 cm^3
• Polarizability: 36.033077 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -2.5
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3