(3R,4S)-4-cyclopropyl-1-(1H-pyrazole-4-sulfonyl)pyrrolidin-3-amine

• ChemBase ID: 780550
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1c[nH]nc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cn[nH]c1
• InChI: InChI=1S/C10H16N4O2S/c11-10-6-14(5-9(10)7-1-2-7)17(15,16)8-3-12-13-4-8/h3-4,7,9-10H,1-2,5-6,11H2,(H,12,13)/t9-,10+/m1/s1
• InChIKey: NSOHBMXQFCRMQM-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(1H-pyrazole-4-sulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(1H-pyrazole-4-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.011855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.746202
• LogD (pH = 7.4): -2.7197883
• Log P: -1.2151557
• Molar Refractivity: 63.9769 cm^3
• Polarizability: 25.44348 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -0.18
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 2