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

• ChemBase ID: 542947
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCn2c(ncc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCn1ccnc1C
• InChI: InChI=1S/C23H30N4O/c1-17-24-9-11-25(17)10-8-23(28)27-15-18-6-7-21(27)16-26(14-18)22-12-19-4-2-3-5-20(19)13-22/h2-5,9,11,18,21-22H,6-8,10,12-16H2,1H3/t18-,21+/m0/s1
• InChIKey: SHGPTSDLXFJIHL-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2635703
• LogD (pH = 7.4): -0.09147958
• Log P: 2.0869179
• Molar Refractivity: 110.9687 cm^3
• Polarizability: 42.835175 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.22
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4