(3S,4S)-1-(benzenesulfonyl)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]pyrrolidin-3-ol

• ChemBase ID: 436710
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(Cc1nc2c([nH]1)cccc2)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O3S/c1-22(13-19-20-15-9-5-6-10-16(15)21-19)17-11-23(12-18(17)24)27(25,26)14-7-3-2-4-8-14/h2-10,17-18,24H,11-13H2,1H3,(H,20,21)/t17-,18-/m0/s1
• InChIKey: XNRSGLQKFFDXPW-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[(1H-benzimidazol-2-ylmethyl)(methyl)amino]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8353933
• LogD (pH = 7.4): 1.3731225
• Log P: 1.3870782
• Molar Refractivity: 102.5422 cm^3
• Polarizability: 41.972065 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -2.63
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4