(3R,4S)-4-cyclopropyl-1-[2-methoxy-5-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 778778
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(n2nccc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)n1cccn1
• InChI: InChI=1S/C17H22N4O3S/c1-24-16-6-5-13(21-8-2-7-19-21)9-17(16)25(22,23)20-10-14(12-3-4-12)15(18)11-20/h2,5-9,12,14-15H,3-4,10-11,18H2,1H3/t14-,15+/m1/s1
• InChIKey: ZFTWLHHCDRRVGE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[2-methoxy-5-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[2-methoxy-5-(pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{[2-methoxy-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1224174
• LogD (pH = 7.4): -1.0955057
• Log P: 0.85317945
• Molar Refractivity: 95.1144 cm^3
• Polarizability: 38.168804 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.07
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4