(2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 829331
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSc1ccccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c1-2-21-20(25)18-12-15(13-23(18)16-8-6-7-9-16)22-19(24)14-26-17-10-4-3-5-11-17/h3-5,10-11,15-16,18H,2,6-9,12-14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
• InChIKey: UEEVKXKQOIWUNF-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N-ethyl-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N-ethyl-4-{[(phenylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.025628317
• LogD (pH = 7.4): 1.6424904
• Log P: 1.9698751
• Molar Refractivity: 106.0643 cm^3
• Polarizability: 41.640957 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7