N-[(3R,4S)-1-(4-cyanooxane-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 589308
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: N1(C(=O)C2(C#N)CCOCC2)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)C1(C#N)CCOCC1
• InChI: InChI=1S/C15H25N3O4S/c1-3-4-12-9-18(10-13(12)17-23(2,20)21)14(19)15(11-16)5-7-22-8-6-15/h12-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: VKGDNPBVHCRJRH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-cyanooxane-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-cyanooxane-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(4-cyanotetrahydro-2H-pyran-4-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52271384
• LogD (pH = 7.4): -0.5229919
• Log P: -0.52271026
• Molar Refractivity: 85.3871 cm^3
• Polarizability: 34.059452 Å^3
• Polar Surface Area: 99.5 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: -0.07
• LOG S: -3.22
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 4