3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 786575
• Molecular Formular: C14H23N3O5S
• Molecular Mass: 345.41452
• Monoisotopic Mass: 345.13584185
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CN([C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C14H23N3O5S/c1-10-13(8-15-22-10)23(20,21)17-7-6-12(16(2)3)11(9-17)4-5-14(18)19/h8,11-12H,4-7,9H2,1-3H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: CBNUVAVMNUXZOE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methylisoxazol-4-yl)sulfonyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7439518
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0712228
• LogD (pH = 7.4): -3.0660977
• Log P: -3.0655746
• Molar Refractivity: 85.3359 cm^3
• Polarizability: 33.24081 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.01
• LOG S: -3.8
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5