2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 857698
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-12(2)14-10-19(11-15(14)18(3)4)22(20,21)16-8-6-5-7-13(16)9-17/h5-8,12,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PCFPDZXUYCLYCX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]benzonitrile
• Synonyms: 2-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63817394
• LogD (pH = 7.4): 1.1345944
• Log P: 2.0604825
• Molar Refractivity: 87.8826 cm^3
• Polarizability: 34.80643 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.02
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3