3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-1-one

• ChemBase ID: 392092
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(nnc(o1)CCC(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H25N3O3S/c1-12(25)17-2-3-18(28-17)21-23-22-19(27-21)4-5-20(26)24-11-15-7-13-6-14(8-15)10-16(24)9-13/h2-3,13-16H,4-11H2,1H3/t13-,14+,15+,16-
• InChIKey: SVVQVLOJOAWFJO-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• Synonyms: 1-[5-(5-{3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.581344
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8360496
• LogD (pH = 7.4): 1.8360505
• Log P: 1.8360505
• Molar Refractivity: 117.1608 cm^3
• Polarizability: 41.151577 Å^3
• Polar Surface Area: 76.3 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: 1.15
• LOG S: -3.1
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5