(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(2-cyclopentylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 559583
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)CC1CCCC1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H23ClN2O3/c1-25-17-7-6-13(9-15(17)20)22-14-10-16(19(22)24)21(11-14)18(23)8-12-4-2-3-5-12/h6-7,9,12,14,16H,2-5,8,10-11H2,1H3/t14-,16-/m0/s1
• InChIKey: AFJBKLQSVNYVRW-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4859564
• LogD (pH = 7.4): 2.4859567
• Log P: 2.4859567
• Molar Refractivity: 94.5243 cm^3
• Polarizability: 37.089024 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -3.71
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3