3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(oxan-4-yl)benzamide

• ChemBase ID: 323249
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-15-4-2-8-19(15)25(22,23)16-5-1-3-13(11-16)17(21)18-14-6-9-24-10-7-14/h1,3,5,11,14-15,20H,2,4,6-10,12H2,(H,18,21)/t15-/m0/s1
• InChIKey: AASNHWVTLCKCQM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(oxan-4-yl)benzamide
• IUPAC Traditional name: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-(oxan-4-yl)benzamide
• Synonyms: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(tetrahydro-2H-pyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1624065
• LogD (pH = 7.4): -0.16240638
• Log P: -0.1624063
• Molar Refractivity: 93.9634 cm^3
• Polarizability: 36.78716 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4