N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 406714
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCCO)c1ccccc1)N1CCCC1
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)c1ccccc1)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H27N3O3S/c21-12-6-9-19-13-16(15-7-2-1-3-8-15)17(14-19)18-24(22,23)20-10-4-5-11-20/h1-3,7-8,16-18,21H,4-6,9-14H2/t16-,17+/m1/s1
• InChIKey: LXESFXWFFHXEIX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-phenyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1781332
• LogD (pH = 7.4): -0.46666977
• Log P: 0.035353392
• Molar Refractivity: 95.3275 cm^3
• Polarizability: 38.11584 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -1.97
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5