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

• ChemBase ID: 483234
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)c3ncccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H29N5/c1-2-9-23-21(6-1)22-24-10-19(11-25-22)13-26-12-18-7-8-20(16-26)27(15-18)14-17-4-3-5-17/h1-2,6,9-11,17-18,20H,3-5,7-8,12-16H2/t18-,20+/m0/s1
• InChIKey: JYMMXZRTFKHCIG-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5982894
• LogD (pH = 7.4): 1.5582148
• Log P: 3.0520377
• Molar Refractivity: 118.5617 cm^3
• Polarizability: 42.760708 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -3.04
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5