4-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-tert-butylbenzamide

• ChemBase ID: 643188
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCO)N)c1ccc(C(=O)NC(C)(C)C)cc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(2,3)19-16(22)12-4-6-14(7-5-12)25(23,24)20-10-13(8-9-21)15(18)11-20/h4-7,13,15,21H,8-11,18H2,1-3H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: JDSUNWWTGKAYTL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-tert-butylbenzamide
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-ylsulfonyl]-N-tert-butylbenzamide
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)-1-pyrrolidinyl]sulfonyl}-N-(tert-butyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1328588
• LogD (pH = 7.4): -1.8831333
• Log P: -0.20666361
• Molar Refractivity: 97.2525 cm^3
• Polarizability: 38.30462 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.51
• LOG S: -2.33
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5