(3S,4S)-1-(benzenesulfonyl)-4-{methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase ID: 473346
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(Cc1nc2c([nH]1)c(ccc2)C)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O3S/c1-14-7-6-10-16-20(14)22-19(21-16)13-23(2)17-11-24(12-18(17)25)28(26,27)15-8-4-3-5-9-15/h3-10,17-18,25H,11-13H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
• InChIKey: PYUYHZLKCDXRRQ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-{methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-{methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-{methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.862545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2410985
• LogD (pH = 7.4): 1.8806754
• Log P: 1.9004996
• Molar Refractivity: 107.5834 cm^3
• Polarizability: 43.735382 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: 3.19
• LOG S: -3.09
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4