N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 490342
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C18H25N3O2/c1-20(10-9-14-5-3-2-4-6-14)18(23)13-21-12-16-8-7-15(19-16)11-17(21)22/h2-6,15-16,19H,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: QZAMUJCDKGVGBH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
• Synonyms: N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.507395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.561773
• LogD (pH = 7.4): -1.7411405
• Log P: 0.6478609
• Molar Refractivity: 89.0732 cm^3
• Polarizability: 34.911606 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.51
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5