(3R,4S)-4-propyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase ID: 617545
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C14H20N4O3S/c1-2-3-10-8-18(9-11(10)15)22(19,20)14-5-4-13(21-14)12-6-7-16-17-12/h4-7,10-11H,2-3,8-9,15H2,1H3,(H,16,17)/t10-,11-/m0/s1
• InChIKey: WHNNWLMQSROWDM-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4090514
• LogD (pH = 7.4): -1.3875408
• Log P: 0.23288125
• Molar Refractivity: 82.4894 cm^3
• Polarizability: 33.94581 Å^3
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -1.65
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 4