(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 570438
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(Cl)cccc1)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-26-14-7-12(8-15(10-14)27-2)19(24)22-11-13-9-18(22)20(25)23(13)17-6-4-3-5-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3/t13-,18-/m0/s1
• InChIKey: REDZQGANAAGZOH-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123812
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.324925
• LogD (pH = 7.4): 2.3249247
• Log P: 2.324925
• Molar Refractivity: 100.4817 cm^3
• Polarizability: 38.66953 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -3.7
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2