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

• ChemBase ID: 755422
• Molecular Formular: C22H32N2O3S
• Molecular Mass: 404.56608
• Monoisotopic Mass: 404.21336389
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(CC12CC3CC(C2)CC(C1)C3)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N2O3S/c1-23(15-22-10-16-7-17(11-22)9-18(8-16)12-22)20-13-24(14-21(20)25)28(26,27)19-5-3-2-4-6-19/h2-6,16-18,20-21,25H,7-15H2,1H3/t16?,17?,18?,20-,21-,22?/m0/s1
• InChIKey: FRUXCJLGZKDGEV-IXHQKZKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.029210966
• LogD (pH = 7.4): 1.7394203
• Log P: 2.72907
• Molar Refractivity: 109.8766 cm^3
• Polarizability: 44.297413 Å^3
• Polar Surface Area: 60.85 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: 4.78
• LOG S: -2.85
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4