(2S,4S)-4-amino-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 657269
• Molecular Formular: C13H21N5O2S2
• Molecular Mass: 343.46814
• Monoisotopic Mass: 343.11366694
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CSc1sc(nn1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C13H21N5O2S2/c1-7(2)15-12(20)10-4-9(14)5-18(10)11(19)6-21-13-17-16-8(3)22-13/h7,9-10H,4-6,14H2,1-3H3,(H,15,20)/t9-,10-/m0/s1
• InChIKey: JHDUTSOZDICXMM-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9175549
• LogD (pH = 7.4): -2.7157512
• Log P: -0.9778432
• Molar Refractivity: 88.1425 cm^3
• Polarizability: 33.812065 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.25
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5