2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 668194
• Molecular Formular: C12H20N4O3S2
• Molecular Mass: 332.4422
• Monoisotopic Mass: 332.09768252
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C12H20N4O3S2/c1-3-4-8-5-16(6-9(8)15-21(2,18)19)12-14-10(7-20-12)11(13)17/h7-9,15H,3-6H2,1-2H3,(H2,13,17)/t8-,9-/m1/s1
• InChIKey: RLLRHKKUQBLRNO-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49438208
• LogD (pH = 7.4): 0.49405348
• Log P: 0.49438745
• Molar Refractivity: 81.0543 cm^3
• Polarizability: 31.561634 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -2.35
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5