2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide

• ChemBase ID: 822822
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)10-11-22-12-16-8-9-18(22)14-23(13-16)20(25)19(24)21-17-6-4-3-5-7-17/h3-7,10,16,18H,8-9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
• InChIKey: ZRMZEUQSAGUJPZ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide
• IUPAC Traditional name: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide
• Synonyms: 2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxo-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.264573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1660904
• LogD (pH = 7.4): 1.9245365
• Log P: 2.5894117
• Molar Refractivity: 101.3212 cm^3
• Polarizability: 38.342304 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4