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

• ChemBase ID: 487269
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H27N7O/c1-12-16(20-11-19-12)10-24-7-14-3-4-15(9-24)25(8-14)18(26)6-5-17-21-13(2)22-23-17/h11,14-15H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)/t14-,15+/m0/s1
• InChIKey: ZKOHPYFSTVWNQG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.4
• LOG S: -2.77
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 100.4014 cm^3
• Polarizability: 37.745747 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.155636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.675083
• LogD (pH = 7.4): -0.7794605
• Log P: -0.42039707