2-[(3S,4R)-3-cyclopropyl-4-(1-propyl-1H-pyrazole-4-sulfonamido)pyrrolidin-1-yl]acetamide

• ChemBase ID: 790172
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C15H25N5O3S/c1-2-5-20-7-12(6-17-20)24(22,23)18-14-9-19(10-15(16)21)8-13(14)11-3-4-11/h6-7,11,13-14,18H,2-5,8-10H2,1H3,(H2,16,21)/t13-,14+/m1/s1
• InChIKey: APYWSZFTIKXANW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-(1-propyl-1H-pyrazole-4-sulfonamido)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-(1-propylpyrazole-4-sulfonamido)pyrrolidin-1-yl]acetamide
• Synonyms: 2-((3S*,4R*)-3-cyclopropyl-4-{[(1-propyl-1H-pyrazol-4-yl)sulfonyl]amino}-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.129416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3340415
• LogD (pH = 7.4): -0.5422844
• Log P: -0.50478446
• Molar Refractivity: 101.5449 cm^3
• Polarizability: 35.794018 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7