2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 540422
• Molecular Formular: C14H24N4O3S2
• Molecular Mass: 360.49536
• Monoisotopic Mass: 360.12898265
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(ccs2)N)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1sccc1N)C
• InChI: InChI=1S/C14H24N4O3S2/c1-9(2)10-7-18(14(19)13-11(15)5-6-22-13)8-12(10)16-23(20,21)17(3)4/h5-6,9-10,12,16H,7-8,15H2,1-4H3/t10-,12+/m0/s1
• InChIKey: PLFDZIMIMPIHNW-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]thiophen-3-amine
• Synonyms: N'-{(3S*,4R*)-1-[(3-amino-2-thienyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.672502
• LogD (pH = 7.4): 0.67228895
• Log P: 0.67250615
• Molar Refractivity: 92.2154 cm^3
• Polarizability: 35.72869 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.34
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3