3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 556543
• Molecular Formular: C17H18FN3O3S
• Molecular Mass: 363.4065232
• Monoisotopic Mass: 363.10529067
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H18FN3O3S/c18-15-7-6-12(25(20,23)24)8-13(15)17(22)21-9-14(16(19)10-21)11-4-2-1-3-5-11/h1-8,14,16H,9-10,19H2,(H2,20,23,24)/t14-,16+/m1/s1
• InChIKey: QYMWTWYTIMSAIO-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1133604
• LogD (pH = 7.4): -0.78392506
• Log P: 0.4121172
• Molar Refractivity: 92.3319 cm^3
• Polarizability: 35.91063 Å^3
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.03
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 3