ethyl 4-{[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 659254
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)Nc2ccc(C(=O)OCC)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C19H27N3O4/c1-4-6-15-11-22(12-17(15)20-13(3)23)19(25)21-16-9-7-14(8-10-16)18(24)26-5-2/h7-10,15,17H,4-6,11-12H2,1-3H3,(H,20,23)(H,21,25)/t15-,17-/m1/s1
• InChIKey: MCHMKCNMMVDWFM-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonylamino]benzoate
• Synonyms: ethyl 4-({[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0235732
• LogD (pH = 7.4): 2.0235708
• Log P: 2.0235732
• Molar Refractivity: 99.7436 cm^3
• Polarizability: 37.846416 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.19
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7