(2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 620304
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)Cn1nccc1C)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cn1nccc1C)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-23(5-2)20(27)18-12-16(13-24(18)17-8-6-7-9-17)22-19(26)14-25-15(3)10-11-21-25/h10-11,16-18H,4-9,12-14H2,1-3H3,(H,22,26)/t16-,18-/m0/s1
• InChIKey: MQGSPSOQSUPKCZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(5-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N,N-diethyl-4-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5744724
• LogD (pH = 7.4): 0.1859782
• Log P: 0.86089724
• Molar Refractivity: 116.8562 cm^3
• Polarizability: 40.85904 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.94
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7