3-[5-(1H-indol-3-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: 349252
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H26N4O2/c29-21(26-14-16-11-17-5-6-19(16)24(17)9-10-24)7-8-22-27-28-23(30-22)12-15-13-25-20-4-2-1-3-18(15)20/h1-6,13,16-17,19,25H,7-12,14H2,(H,26,29)/t16-,17-,19-/m1/s1
• InChIKey: DZUQKNDNQHUNCX-ZHALLVOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-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: 15.187388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9169585
• LogD (pH = 7.4): 1.9169586
• Log P: 1.9169586
• Molar Refractivity: 116.0627 cm^3
• Polarizability: 44.710777 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -3.11
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7