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

• ChemBase ID: 638246
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H31N5O2/c1-4-20-22-8-10-25(20)9-7-21(27)26-12-17-5-6-18(26)13-24(11-17)14-19-15(2)23-28-16(19)3/h8,10,17-18H,4-7,9,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: KMDPTGOMSRFHIJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4267478
• LogD (pH = 7.4): 0.14017211
• Log P: 1.0946138
• Molar Refractivity: 109.044 cm^3
• Polarizability: 41.394913 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -3.02
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6