(1S,5R)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 404298
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-13-7-9-20-18(21-13)22-10-14-5-6-16(12-22)23(17(14)24)11-15-4-2-3-8-19-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QTFKMEVZTZGIMM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2789797
• LogD (pH = 7.4): 1.3134291
• Log P: 1.3138778
• Molar Refractivity: 91.1666 cm^3
• Polarizability: 34.62337 Å^3
• Polar Surface Area: 62.22 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: 1.45
• LOG S: -1.5
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3