{[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase ID: 678696
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H]([C@H]3CN(Cc3nc(no3)C)CC)C2)c(oc(c1)C)C
• Canonical SMILES: CCN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(oc1C)C)Cc1onc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-5-22(10-18-20-13(4)21-26-18)7-15-16-8-23(9-17(15)16)19(24)14-6-11(2)25-12(14)3/h6,15-17H,5,7-10H2,1-4H3/t15-,16-,17+
• InChIKey: OAGVNWDIYBYKTJ-OSYLJGHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: {[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: N-{[(1R*,5S*,6r)-3-(2,5-dimethyl-3-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6905234
• LogD (pH = 7.4): 0.90410525
• Log P: 1.2028483
• Molar Refractivity: 99.8794 cm^3
• Polarizability: 36.7219 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -2.91
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 6