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

• ChemBase ID: 713597
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)15-9-20(10-16(15)19(3)4)25(22,23)14-7-5-13(6-8-14)24-11-17(18)21/h5-8,12,15-16H,9-11H2,1-4H3,(H2,18,21)/t15-,16+/m0/s1
• InChIKey: VUIZAAJZWWNIQZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9809006
• LogD (pH = 7.4): -0.20813224
• Log P: 0.71775585
• Molar Refractivity: 96.531 cm^3
• Polarizability: 38.57063 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6