methyl 2-[1-({2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)pyrrolidin-3-yl]acetate

• ChemBase ID: 413371
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(C(=O)NC(C)C)ccc1Cl
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C18H24ClN3O4/c1-11(2)20-17(24)13-4-5-14(19)15(9-13)21-18(25)22-7-6-12(10-22)8-16(23)26-3/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ACPGNCJFFDVVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-({2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)pyrrolidin-3-yl]acetate
• IUPAC Traditional name: methyl 2-(1-{[2-chloro-5-(isopropylcarbamoyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• Synonyms: methyl {1-[({2-chloro-5-[(isopropylamino)carbonyl]phenyl}amino)carbonyl]pyrrolidin-3-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.91095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8174977
• LogD (pH = 7.4): 1.8174853
• Log P: 1.8174981
• Molar Refractivity: 100.3865 cm^3
• Polarizability: 37.76358 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.47
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6