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

• ChemBase ID: 739050
• Molecular Formular: C12H21N5OS2
• Molecular Mass: 315.45804
• Monoisotopic Mass: 315.11875232
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C12H21N5OS2/c1-8-15-16-12(20-8)19-5-3-4-14-11(18)10-6-9(13)7-17(10)2/h9-10H,3-7,13H2,1-2H3,(H,14,18)/t9-,10-/m0/s1
• InChIKey: SOONUOYCDBALBU-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8084276
• LogD (pH = 7.4): -2.531575
• Log P: -0.58345884
• Molar Refractivity: 84.061 cm^3
• Polarizability: 32.231525 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.67
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6