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

• ChemBase ID: 473200
• 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)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C16H20N4O3S/c17-7-11-2-1-3-13(6-11)24(22,23)19-15-9-20(10-16(18)21)8-14(15)12-4-5-12/h1-3,6,12,14-15,19H,4-5,8-10H2,(H2,18,21)/t14-,15+/m1/s1
• InChIKey: NLASGEMDBVNBRV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8169373
• LogD (pH = 7.4): 0.0098996395
• Log P: 0.04412134
• Molar Refractivity: 89.0905 cm^3
• Polarizability: 35.32906 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: 0.83
• LOG S: -2.71
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 5