3-(aminomethyl)-N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 841759
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: C(=O)(N1CC(CC1)CN)Nc1cc(c(C(=O)NC(C)C)cc1)Cl
• Canonical SMILES: NCC1CCN(C1)C(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C16H23ClN4O2/c1-10(2)19-15(22)13-4-3-12(7-14(13)17)20-16(23)21-6-5-11(8-18)9-21/h3-4,7,10-11H,5-6,8-9,18H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: KPMPZTLZFNZGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(aminomethyl)-N-[3-chloro-4-(isopropylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(aminomethyl)-N-{3-chloro-4-[(isopropylamino)carbonyl]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588946
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9639572
• LogD (pH = 7.4): -1.2496297
• Log P: 1.0452734
• Molar Refractivity: 92.8384 cm^3
• Polarizability: 34.78432 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.91
• LOG S: -2.45
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4