(1S,5R)-3-(3-phenylpropyl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 471853
• Molecular Formular: C24H34N4
• Molecular Mass: 378.55356
• Monoisotopic Mass: 378.27834711
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H34N4/c1-19(2)24-25-13-22(14-26-24)17-28-16-21-10-11-23(28)18-27(15-21)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,21,23H,6,9-12,15-18H2,1-2H3/t21-,23+/m0/s1
• InChIKey: JLJBSTWVKJESEH-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89296377
• LogD (pH = 7.4): 2.0530024
• Log P: 4.4876647
• Molar Refractivity: 116.9309 cm^3
• Polarizability: 45.398663 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -3.69
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7