propan-2-yl 3-{[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino}-4-chlorobenzoate

• ChemBase ID: 503057
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)N1CCC[C@@H]1C(=O)N)Cl)C
• InChI: InChI=1S/C16H20ClN3O4/c1-9(2)24-15(22)10-5-6-11(17)12(8-10)19-16(23)20-7-3-4-13(20)14(18)21/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,18,21)(H,19,23)/t13-/m1/s1
• InChIKey: OPAJWVCTUORLKQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-{[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino}-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3-[(2R)-2-carbamoylpyrrolidine-1-carbonylamino]-4-chlorobenzoate
• Synonyms: isopropyl 3-({[(2R)-2-(aminocarbonyl)pyrrolidin-1-yl]carbonyl}amino)-4-chlorobenzoate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9944617
• LogD (pH = 7.4): 1.9944465
• Log P: 1.9944619
• Molar Refractivity: 90.5817 cm^3
• Polarizability: 34.29056 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.76
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5