3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 574446
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(CC)C)c1cc(C#N)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)S(=O)(=O)c1cccc(c1)C#N)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-18(2)9-14-10-19(11-15(14)12-20)23(21,22)16-6-4-5-13(7-16)8-17/h4-7,14-15,20H,3,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ACJWXAAXBJEJPY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 3-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]benzonitrile
• Synonyms: 3-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4156685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0856194
• LogD (pH = 7.4): -1.783432
• Log P: 0.29377875
• Molar Refractivity: 90.3503 cm^3
• Polarizability: 35.43991 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -1.91
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 5