N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 414786
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N3O3S/c1-3-6-15-12-22(13-18(15)21-26(2,24)25)19(23)10-9-14-11-20-17-8-5-4-7-16(14)17/h4-5,7-8,11,15,18,20-21H,3,6,9-10,12-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: BRIGOLNUIJYQDT-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(1H-indol-3-yl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.628295
• LogD (pH = 7.4): 1.6280173
• Log P: 1.6282986
• Molar Refractivity: 101.8483 cm^3
• Polarizability: 41.57144 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.97
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6