3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase ID: 438633
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nnc(o2)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H25N3O4/c27-20(24-12-15-11-16-2-3-17(15)23(16)7-8-23)5-6-21-25-26-22(30-21)10-14-1-4-18-19(9-14)29-13-28-18/h1-4,9,15-17H,5-8,10-13H2,(H,24,27)/t15-,16-,17-/m1/s1
• InChIKey: AHKUOOJRHFPGTJ-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.44143
• LogD (pH = 7.4): 1.44143
• Log P: 1.4414301
• Molar Refractivity: 110.7431 cm^3
• Polarizability: 42.010647 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -2.79
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7