(2S,4S)-4-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 623727
• Molecular Formular: C14H20ClN3OS
• Molecular Mass: 313.8461
• Monoisotopic Mass: 313.10156096
• SMILES: N1([C@H](C(=O)NCCSc2ccc(Cl)cc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCSc1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H20ClN3OS/c1-18-9-11(16)8-13(18)14(19)17-6-7-20-12-4-2-10(15)3-5-12/h2-5,11,13H,6-9,16H2,1H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: HCGJOGYXLYMUNJ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-{2-[(4-chlorophenyl)thio]ethyl}-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8544095
• LogD (pH = 7.4): -0.7185737
• Log P: 1.2223579
• Molar Refractivity: 84.9092 cm^3
• Polarizability: 33.50135 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.9
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5