N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide

• ChemBase ID: 610070
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)cc1)N
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N3O4S/c17-24(22,23)13-5-3-12(4-6-13)16(21)18-15-10-19(7-8-20)9-14(15)11-1-2-11/h3-6,11,14-15,20H,1-2,7-10H2,(H,18,21)(H2,17,22,23)/t14-,15+/m1/s1
• InChIKey: QUGPTIQCPJVOSR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1072843
• LogD (pH = 7.4): -1.3424767
• Log P: -0.45550823
• Molar Refractivity: 90.8328 cm^3
• Polarizability: 35.755848 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.04
• LOG S: -3.12
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6