N-[(3S,4R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 688587
• Molecular Formular: C14H23N3O3S2
• Molecular Mass: 345.48072
• Monoisotopic Mass: 345.11808361
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2nc(sc2)C)C1)C(C)C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O3S2/c1-9(2)12-6-17(7-13(12)16-22(4,19)20)14(18)5-11-8-21-10(3)15-11/h8-9,12-13,16H,5-7H2,1-4H3/t12-,13+/m0/s1
• InChIKey: DGGGVRYWJGCUOB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09376412
• LogD (pH = 7.4): 0.09472673
• Log P: 0.09512625
• Molar Refractivity: 85.3855 cm^3
• Polarizability: 34.16502 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.26
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4