(2S,4S)-4-amino-1-(3-chloro-5-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 789850
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(Cl)cc(c1)OC)N
• InChI: InChI=1S/C14H18ClN3O3/c1-17-13(19)12-6-10(16)7-18(12)14(20)8-3-9(15)5-11(4-8)21-2/h3-5,10,12H,6-7,16H2,1-2H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: KKAGBDABESDKRL-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-chloro-5-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3-chloro-5-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(3-chloro-5-methoxybenzoyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.964138
• LogD (pH = 7.4): -1.762075
• Log P: -0.024497243
• Molar Refractivity: 79.263 cm^3
• Polarizability: 30.679155 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.66
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3