(1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 861650
• Molecular Formular: C17H30N2O4S
• Molecular Mass: 358.4961
• Monoisotopic Mass: 358.19262845
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)N(C)C
• InChI: InChI=1S/C17H30N2O4S/c1-16(2)12-5-6-17(16,15(21)7-12)11-24(22,23)19-9-13(18(3)4)8-14(19)10-20/h12-14,20H,5-11H2,1-4H3/t12-,13-,14+,17-/m1/s1
• InChIKey: MDPJLKCDYJZIBW-VWPFQQQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1S,4R)-1-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2318565
• LogD (pH = 7.4): 0.069787
• Log P: 0.19159478
• Molar Refractivity: 92.5377 cm^3
• Polarizability: 37.426517 Å^3
• Polar Surface Area: 77.92 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: 1.62
• LOG S: -2.19
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4