2-[2-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase ID: 500959
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-25(2)21(27)14-18-10-6-7-11-20(18)24-22(28)23-19-12-13-26(16-19)15-17-8-4-3-5-9-17/h3-11,19H,12-16H2,1-2H3,(H2,23,24,28)/t19-/m0/s1
• InChIKey: WOLCFWHSLHGMDX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[2-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• Synonyms: 2-{2-[({[(3S)-1-benzylpyrrolidin-3-yl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5892819
• LogD (pH = 7.4): 1.1846753
• Log P: 2.070564
• Molar Refractivity: 112.6159 cm^3
• Polarizability: 42.67138 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6