[(2R)-1-(3-{2-azaspiro[4.4]nonane-2-carbonyl}benzenesulfonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 494979
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)N2CC3(CC2)CCCC3)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C20H28N2O4S/c23-14-17-6-4-11-22(17)27(25,26)18-7-3-5-16(13-18)19(24)21-12-10-20(15-21)8-1-2-9-20/h3,5,7,13,17,23H,1-2,4,6,8-12,14-15H2/t17-/m1/s1
• InChIKey: NCJHPBSRXOAQDW-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-(3-{2-azaspiro[4.4]nonane-2-carbonyl}benzenesulfonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-(3-{2-azaspiro[4.4]nonane-2-carbonyl}benzenesulfonyl)pyrrolidin-2-yl]methanol
• Synonyms: ((2R)-1-{[3-(2-azaspiro[4.4]non-2-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6742661
• LogD (pH = 7.4): 1.6742662
• Log P: 1.6742662
• Molar Refractivity: 104.1951 cm^3
• Polarizability: 40.84027 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3