4-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 792961
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: S1(=O)(=O)CCC(CC(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H28N2O4S/c1-16(2)8-13-9-17(10-14(13)11-18)15(19)7-12-3-5-22(20,21)6-4-12/h12-14,18H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OJSMHFDTCYFUFA-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.333673
• LogD (pH = 7.4): -3.8509374
• Log P: -2.0402257
• Molar Refractivity: 86.8104 cm^3
• Polarizability: 34.47763 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.88
• LOG S: -1.33
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5