N-[4-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 553465
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C[C@@H](NC(=O)COc2ccc(NC(=O)CC)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-2-21(26)23-18-8-10-20(11-9-18)28-16-22(27)24-19-12-13-25(15-19)14-17-6-4-3-5-7-17/h3-11,19H,2,12-16H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
• InChIKey: YJSOOLIMNGHFCQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(3S)-1-benzylpyrrolidin-3-yl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.039764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.247695
• LogD (pH = 7.4): 1.5255432
• Log P: 2.339857
• Molar Refractivity: 110.0129 cm^3
• Polarizability: 42.212784 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.45