N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-sulfamoylbenzamide

• ChemBase ID: 397952
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1)N
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H19N3O4S/c1-16-7-10(6-11(16)8-17)15-13(18)9-2-4-12(5-3-9)21(14,19)20/h2-5,10-11,17H,6-8H2,1H3,(H,15,18)(H2,14,19,20)/t10-,11+/m1/s1
• InChIKey: LWYYKSWKXOKQTF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.952623
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2825994
• LogD (pH = 7.4): -1.5538596
• Log P: -1.0098956
• Molar Refractivity: 78.7392 cm^3
• Polarizability: 30.97994 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -2.2
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4