(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 634887
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H28N4O/c1-15-21(24-14-23-15)13-25-10-16-5-8-20(12-25)26(11-16)22(27)19-7-6-17-3-2-4-18(17)9-19/h6-7,9,14,16,20H,2-5,8,10-13H2,1H3,(H,23,24)/t16-,20+/m0/s1
• InChIKey: XBQKKFTVNZLYMJ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20584029
• LogD (pH = 7.4): 1.946302
• Log P: 2.353504
• Molar Refractivity: 107.7189 cm^3
• Polarizability: 40.77222 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3