methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 336017
• Molecular Formular: C20H23ClN4O3
• Molecular Mass: 402.87462
• Monoisotopic Mass: 402.1458683
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1ncncc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H23ClN4O3/c1-20(19(27)28-3)10-16(18(26)23-11-15-8-9-22-12-24-15)17(25(20)2)13-4-6-14(21)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3,(H,23,26)/t16-,17-,20-/m0/s1
• InChIKey: RLXKTYKBIDDPAB-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(4-pyrimidinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9647692
• LogD (pH = 7.4): 1.8876784
• Log P: 1.9306715
• Molar Refractivity: 105.4885 cm^3
• Polarizability: 41.21365 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -3.35
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5