{[(3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 575715
• Molecular Formular: C15H23FN4O3S
• Molecular Mass: 358.4315232
• Monoisotopic Mass: 358.14748984
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(F)cnc2)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H23FN4O3S/c1-10(2)13-8-20(9-14(13)18-24(22,23)19(3)4)15(21)11-5-12(16)7-17-6-11/h5-7,10,13-14,18H,8-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: NNSQKWVBTDIYBU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-1-[(5-fluoro-3-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13644157
• LogD (pH = 7.4): -0.13663703
• Log P: -0.13641973
• Molar Refractivity: 88.6846 cm^3
• Polarizability: 34.73245 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.4
• LOG S: -2.78
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3