methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 515322
• Molecular Formular: C21H27FN4O3
• Molecular Mass: 402.4624832
• Monoisotopic Mass: 402.20671896
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCn1nccc1)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCCn1cccn1
• InChI: InChI=1S/C21H27FN4O3/c1-4-21(20(28)29-3)14-17(19(27)23-11-13-26-12-5-10-24-26)18(25(21)2)15-6-8-16(22)9-7-15/h5-10,12,17-18H,4,11,13-14H2,1-3H3,(H,23,27)/t17-,18-,21-/m0/s1
• InChIKey: OFIFWNGGNDZRDL-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[2-(pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-({[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8212657
• LogD (pH = 7.4): 2.1910048
• Log P: 2.3389974
• Molar Refractivity: 117.6618 cm^3
• Polarizability: 41.29603 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -3.96
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6