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

• ChemBase ID: 708024
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C16H24N4O3S/c1-4-5-12-10-20(11-14(12)19(2)3)24(21,22)16-7-6-15(23-16)13-8-9-17-18-13/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
• InChIKey: MSAFWCZZGTZZRJ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.114884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2655743
• LogD (pH = 7.4): 0.5077456
• Log P: 1.2855611
• Molar Refractivity: 92.5587 cm^3
• Polarizability: 37.62066 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -2.48
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5