(1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 535358
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C19H30N4O/c1-12-18(13(2)24-21-12)10-22-7-14-3-4-15(9-22)23(8-14)11-19-16-5-20-6-17(16)19/h14-17,19-20H,3-11H2,1-2H3/t14-,15+,16-,17+,19+/m0/s1
• InChIKey: VBIGHTCLRHISHE-HTBDUDNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.739638
• LogD (pH = 7.4): -4.2892227
• Log P: 0.5087666
• Molar Refractivity: 96.5688 cm^3
• Polarizability: 37.27838 Å^3
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.15
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 4