(2S,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 447114
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(nn(c1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cn(nc1C)C)N(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9-10(6-16(4)14-9)7-17-8-11(15(2)3)5-12(17)13(18)19/h6,11-12H,5,7-8H2,1-4H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: UEFHRRYMJARQPM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1364688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8947573
• LogD (pH = 7.4): -2.6064827
• Log P: -2.6073444
• Molar Refractivity: 84.5112 cm^3
• Polarizability: 28.24053 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.89
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4