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

• ChemBase ID: 726287
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)CCOc2ccccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-3-7-14-12-19(13-16(14)18-24(2,21)22)17(20)10-11-23-15-8-5-4-6-9-15/h4-6,8-9,14,16,18H,3,7,10-13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: SMIHDRSGEUQKAN-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5357895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0045409
• LogD (pH = 7.4): 1.0042632
• Log P: 1.0045445
• Molar Refractivity: 92.1004 cm^3
• Polarizability: 37.081196 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.6
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7