3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 751616
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)CCC(=O)NCc1occc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-13-3-1-4-14(9-13)23-15-10-17(19(23)25)22(12-15)7-6-18(24)21-11-16-5-2-8-26-16/h1-5,8-9,15,17H,6-7,10-12H2,(H,21,24)/t15-,17-/m0/s1
• InChIKey: DJCFFQCNRJOWLM-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.226285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4007351
• LogD (pH = 7.4): 1.4197072
• Log P: 1.4756479
• Molar Refractivity: 97.12 cm^3
• Polarizability: 37.742485 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.45
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6