3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 705558
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H26N4O2/c26-20(18-10-22-19-6-1-2-9-25(19)21(18)27)24-13-16-7-8-17(14-24)23(12-16)11-15-4-3-5-15/h1-2,6,9-10,15-17H,3-5,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: DMGNYQYHOAZMIL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.95941
• LogD (pH = 7.4): -0.6244578
• Log P: 1.4080706
• Molar Refractivity: 105.0335 cm^3
• Polarizability: 39.7134 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.12
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3