3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 714896
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-17(21-20-13)4-5-18(24)23-11-14-2-3-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,2-12H2,1H3,(H,19,20,21)/t14-,16+/m0/s1
• InChIKey: CENJUFQBBWNWGU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3482182
• LogD (pH = 7.4): -1.9733728
• Log P: -0.7198416
• Molar Refractivity: 96.8405 cm^3
• Polarizability: 36.904446 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.35
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4