{[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 679755
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c3c(non3)ccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cccc2c1non2)C
• InChI: InChI=1S/C16H25N5O3S/c1-11(2)13-9-21(10-15(13)19-25(22,23)20(3)4)8-12-6-5-7-14-16(12)18-24-17-14/h5-7,11,13,15,19H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: XOAKADCGXRPATJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.710154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5901734
• LogD (pH = 7.4): 0.17804354
• Log P: 0.9319778
• Molar Refractivity: 96.3728 cm^3
• Polarizability: 39.029552 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -2.04
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4