N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 678576
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c[nH]cc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H26N4O3S/c1-4-20(5-2)17(24)14-8-13(10-21(14)15(22)11-25-3)19-16(23)12-6-7-18-9-12/h6-7,9,13-14,18H,4-5,8,10-11H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: XDUAVHUVYZFWIT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-[(methylthio)acetyl]-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02127343
• LogD (pH = 7.4): -0.021273535
• Log P: -0.021273332
• Molar Refractivity: 99.0717 cm^3
• Polarizability: 37.76989 Å^3
• Polar Surface Area: 85.51 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: -0.24
• LOG S: -2.98
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7