(3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 692039
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2C[C@@]([C@@H](C2)C)(O)C)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O4S/c1-14-11-18(13-17(14,2)20)12-15-3-5-16(6-4-15)24(21,22)19-7-9-23-10-8-19/h3-6,14,20H,7-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: DLSJTOSQSJCWIB-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[4-(4-morpholinylsulfonyl)benzyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8880243
• LogD (pH = 7.4): -0.1140049
• Log P: 0.76752514
• Molar Refractivity: 93.54 cm^3
• Polarizability: 37.257 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -1.36
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3