(2S,4S)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxylic acid

• ChemBase ID: 830334
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1C[C@H](NC1)C(=O)O)C)C
• Canonical SMILES: O=C(N[C@@H]1CN[C@@H](C1)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H22N4O3/c1-8-11(9(2)18(3)17-8)4-5-13(19)16-10-6-12(14(20)21)15-7-10/h10,12,15H,4-7H2,1-3H3,(H,16,19)(H,20,21)/t10-,12-/m0/s1
• InChIKey: GNKRAJGKTMGPPS-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[3-(trimethylpyrazol-4-yl)propanamido]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.441103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9691868
• LogD (pH = 7.4): -2.9670243
• Log P: -2.9668553
• Molar Refractivity: 88.451 cm^3
• Polarizability: 29.735415 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.88
• LOG S: -3.98
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5