3-{3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide

• ChemBase ID: 776599
• Molecular Formular: C17H25FN4O2
• Molecular Mass: 336.4044032
• Monoisotopic Mass: 336.19615428
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C17H25FN4O2/c1-22(2)16(23)7-6-12-4-3-5-14(8-12)21-17(24)20-11-15-9-13(18)10-19-15/h3-5,8,13,15,19H,6-7,9-11H2,1-2H3,(H2,20,21,24)/t13-,15-/m0/s1
• InChIKey: CRFCXFCAZXNPHN-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-{3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• Synonyms: 3-(3-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}phenyl)-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.3342884
• LogD (pH = 7.4): -0.8137186
• Log P: 0.66836846
• Molar Refractivity: 91.58 cm^3
• Polarizability: 34.64395 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.520329
• H Acceptors: 3
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.25
• LOG S: -3.18
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3