4-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 786023
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1ccc(C(=O)NC)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C15H23N3O3S/c1-3-4-12-9-18(10-14(12)16)22(20,21)13-7-5-11(6-8-13)15(19)17-2/h5-8,12,14H,3-4,9-10,16H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: JGDVOPZBKPAIEO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3559299
• LogD (pH = 7.4): -1.3355349
• Log P: 0.620624
• Molar Refractivity: 86.1192 cm^3
• Polarizability: 33.98632 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.79
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4