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

• ChemBase ID: 756347
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)c3occc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N4O/c1-2-19(25-7-1)20-21-8-17(9-22-20)11-23-10-16-5-6-18(14-23)24(13-16)12-15-3-4-15/h1-2,7-9,15-16,18H,3-6,10-14H2/t16-,18+/m0/s1
• InChIKey: YCXIRFJHCVFKHN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1402338
• LogD (pH = 7.4): 1.001275
• Log P: 2.5340486
• Molar Refractivity: 108.8805 cm^3
• Polarizability: 38.66328 Å^3
• Polar Surface Area: 45.4 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: 1.88
• LOG S: -2.27
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5