4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide

• ChemBase ID: 720020
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c21-19(24)10-11-20(25)23-14-17-8-9-18(23)15-22(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,21,24)/t17-,18+/m0/s1
• InChIKey: HMBUWAXDFHDXKV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• IUPAC Traditional name: 4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• Synonyms: 4-oxo-4-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9968044
• LogD (pH = 7.4): -0.5352894
• Log P: 1.3098927
• Molar Refractivity: 98.8149 cm^3
• Polarizability: 38.51906 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.23
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7