2-[(3R,4S)-3-(4-cyanobenzenesulfonamido)-4-cyclopropylpyrrolidin-1-yl]acetamide

• ChemBase ID: 849412
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C16H20N4O3S/c17-7-11-1-5-13(6-2-11)24(22,23)19-15-9-20(10-16(18)21)8-14(15)12-3-4-12/h1-2,5-6,12,14-15,19H,3-4,8-10H2,(H2,18,21)/t14-,15+/m1/s1
• InChIKey: OLPODMQMRIGVFG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(4-cyanobenzenesulfonamido)-4-cyclopropylpyrrolidin-1-yl]acetamide
• IUPAC Traditional name: 2-[(3R,4S)-3-(4-cyanobenzenesulfonamido)-4-cyclopropylpyrrolidin-1-yl]acetamide
• Synonyms: 2-((3R*,4S*)-3-{[(4-cyanophenyl)sulfonyl]amino}-4-cyclopropyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.974493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8391851
• LogD (pH = 7.4): 0.008144997
• Log P: 0.04412134
• Molar Refractivity: 89.0905 cm^3
• Polarizability: 35.32927 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.69
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 5