3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 666801
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H24N2O4S/c1-11(2)14-9-18(10-15(14)17(3)4)23(21,22)13-7-5-6-12(8-13)16(19)20/h5-8,11,14-15H,9-10H2,1-4H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: VPHWEOMEDPDQLP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7443995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8689204
• LogD (pH = 7.4): -0.9077611
• Log P: -0.8659682
• Molar Refractivity: 89.4172 cm^3
• Polarizability: 35.3273 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -4.21
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4