(1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 581169
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1nc2n(c1)cccn2
• InChI: InChI=1S/C23H27N5O/c29-22(21-17-27-13-5-11-24-23(27)25-21)28-15-19-9-10-20(28)16-26(14-19)12-4-8-18-6-2-1-3-7-18/h1-3,5-7,11,13,17,19-20H,4,8-10,12,14-16H2/t19-,20+/m0/s1
• InChIKey: YVRLOFWIJWHDSS-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.72159135
• LogD (pH = 7.4): 0.9535806
• Log P: 2.3660464
• Molar Refractivity: 115.1295 cm^3
• Polarizability: 43.251385 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.96
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5