N-[(3S,4R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 626447
• Molecular Formular: C12H21N5O3S3
• Molecular Mass: 379.52184
• Monoisotopic Mass: 379.08065256
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CSc2sc(nn2)N)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C12H21N5O3S3/c1-3-4-8-5-17(6-9(8)16-23(2,19)20)10(18)7-21-12-15-14-11(13)22-12/h8-9,16H,3-7H2,1-2H3,(H2,13,14)/t8-,9-/m1/s1
• InChIKey: USCWALKFBLKYEC-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-propylpyrrolidin-3-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.535507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44329882
• LogD (pH = 7.4): -0.44357514
• Log P: -0.4432936
• Molar Refractivity: 92.8225 cm^3
• Polarizability: 35.850624 Å^3
• Polar Surface Area: 118.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.83
• Polar Surface Area: 118.28 Å^2