5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 383459
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18-17(8-20-13-21-18)19(25)23-11-15-6-7-16(23)12-22(10-15)9-14-4-2-1-3-5-14/h1-5,8,13,15-16H,6-7,9-12H2,(H,20,21,24)/t15-,16+/m0/s1
• InChIKey: SBPVKRZDFFYCHT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.266641
• LogD (pH = 7.4): -0.5926341
• Log P: 0.4125195
• Molar Refractivity: 95.0332 cm^3
• Polarizability: 36.511745 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.9
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3