4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 490744
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ccc(C(=O)O)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)15-10-20(11-16(15)18-25(23,24)19(3)4)9-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16,18H,9-11H2,1-4H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: JORZPWIWXLUOFZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 4-[((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7122498
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4806639
• LogD (pH = 7.4): -1.5303594
• Log P: -1.478329
• Molar Refractivity: 97.5522 cm^3
• Polarizability: 38.725475 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.23
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5