methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate

• ChemBase ID: 527213
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: c1(c(NC(=O)CCN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C16H22N2O4S/c1-22-16(21)15-13(5-7-23-15)17-14(20)4-6-18-10-2-3-11(18)9-12(19)8-10/h5,7,10-12,19H,2-4,6,8-9H2,1H3,(H,17,20)/t10-,11+,12+
• InChIKey: RZQZYAIFFNTEPZ-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate
• Synonyms: methyl 3-({3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]propanoyl}amino)thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5179855
• LogD (pH = 7.4): 0.0020367473
• Log P: 1.7492169
• Molar Refractivity: 88.5703 cm^3
• Polarizability: 33.801746 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.61
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6