(2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(1H-imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 548000
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCCn1cncc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CCCn1cncc1
• InChI: InChI=1S/C19H31N5O2/c1-2-21-19(26)17-12-15(13-24(17)16-6-3-4-7-16)22-18(25)8-5-10-23-11-9-20-14-23/h9,11,14-17H,2-8,10,12-13H2,1H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: GQRRUBVQDYHHBY-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(1H-imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[4-(imidazol-1-yl)butanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N-ethyl-4-{[4-(1H-imidazol-1-yl)butanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.349402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.562252
• LogD (pH = 7.4): -0.35916063
• Log P: 0.28387183
• Molar Refractivity: 100.4637 cm^3
• Polarizability: 39.104874 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.04
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8