(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase ID: 660450
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(Cc1nccnc1)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C16H20N4O3S/c1-19(10-13-9-17-7-8-18-13)15-11-20(12-16(15)21)24(22,23)14-5-3-2-4-6-14/h2-9,15-16,21H,10-12H2,1H3/t15-,16-/m0/s1
• InChIKey: VZWJDCLDZWWNBS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[methyl(2-pyrazinylmethyl)amino]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60937387
• LogD (pH = 7.4): -0.33121857
• Log P: -0.3262194
• Molar Refractivity: 89.4687 cm^3
• Polarizability: 35.893784 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -1.12
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4