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

• ChemBase ID: 466777
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCn3c(ncc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCn1ccnc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(15(2)27-22-14)13-23-10-17-4-5-18(12-23)25(11-17)20(26)6-8-24-9-7-21-16(24)3/h7,9,17-18H,4-6,8,10-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: BJMIOIGZWKKIFM-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-methyl-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-methylimidazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(2-methyl-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): -3.1457987
• LogD (pH = 7.4): -0.60713804
• Log P: 0.3940779
• Molar Refractivity: 104.4171 cm^3
• Polarizability: 39.558136 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -2.46
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5