N-[(3S,4R)-4-propyl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 783663
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H22N4O3S/c1-3-4-13-10-21(11-16(13)20-25(2,23)24)17(22)12-5-6-14-15(9-12)19-8-7-18-14/h5-9,13,16,20H,3-4,10-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: YJWGFLMDAAYWTD-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(6-quinoxalinylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43061408
• LogD (pH = 7.4): 0.4303518
• Log P: 0.43063515
• Molar Refractivity: 93.5018 cm^3
• Polarizability: 38.21337 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.19
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4