(3S,4S)-1-(butane-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 736761
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C14H20N2O4S/c1-2-3-8-21(19,20)16-9-11(12(10-16)14(17)18)13-6-4-5-7-15-13/h4-7,11-12H,2-3,8-10H2,1H3,(H,17,18)/t11-,12-/m1/s1
• InChIKey: YQFIKYCFXNTDSK-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(butane-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(butane-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(butylsulfonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7101927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0143373
• LogD (pH = 7.4): -2.57096
• Log P: -0.23614068
• Molar Refractivity: 77.4194 cm^3
• Polarizability: 31.165953 Å^3
• Polar Surface Area: 87.57 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: 1.42
• LOG S: -1.0
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5