3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 861108
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)15-9-20(10-16(15)19-12(3)21)25(23,24)14-7-5-6-13(8-14)17(22)18-4/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,22)(H,19,21)/t15-,16+/m0/s1
• InChIKey: AHHJPLDHKFKQIW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• Synonyms: 3-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28192082
• LogD (pH = 7.4): 0.2819209
• Log P: 0.28192106
• Molar Refractivity: 95.5106 cm^3
• Polarizability: 37.385796 Å^3
• Polar Surface Area: 95.58 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: 0.81
• LOG S: -2.57
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4