4-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 345494
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H21N3O3S/c15-13-10-17(14(18)7-4-8-21(16,19)20)9-12(13)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,15H2,(H2,16,19,20)/t12-,13+/m1/s1
• InChIKey: ROUVXZZMUWKEKF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[(3R*,4S*)-3-amino-4-phenyl-1-pyrrolidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8764484
• LogD (pH = 7.4): -2.555346
• Log P: -0.97464794
• Molar Refractivity: 80.3731 cm^3
• Polarizability: 32.40038 Å^3
• Polar Surface Area: 106.49 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: -0.23
• LOG S: -2.58
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 5