N-benzyl-2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 439332
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1ccccc1)CC1CC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)NCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19(21-10-15-4-2-1-3-5-15)14-22-12-17-8-9-18(13-22)23(20(17)25)11-16-6-7-16/h1-5,16-18H,6-14H2,(H,21,24)/t17-,18+/m0/s1
• InChIKey: CMLKILKSOOQORV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N-benzyl-2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11383918
• LogD (pH = 7.4): 1.2157358
• Log P: 1.3476064
• Molar Refractivity: 96.8909 cm^3
• Polarizability: 37.86412 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.55
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6