(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 852490
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22(10-13-6-7-20-21-13)17(24)14-9-15(18(25)26)23(2)16(14)11-4-3-5-12(19)8-11/h3-8,14-16H,9-10H2,1-2H3,(H,20,21)(H,25,26)/t14-,15-,16-/m0/s1
• InChIKey: HLKMZLLWGFWNFC-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9481085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9259474
• LogD (pH = 7.4): -0.9349038
• Log P: -0.9260561
• Molar Refractivity: 97.9259 cm^3
• Polarizability: 37.740376 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -4.86
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5