N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-benzothiophene-5-carboxamide

• ChemBase ID: 515775
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: [C@@H]1(NC(=O)c2cc3c(scc3)cc2)[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C16H20N2O2S/c1-3-20-14-10-18(2)9-13(14)17-16(19)12-4-5-15-11(8-12)6-7-21-15/h4-8,13-14H,3,9-10H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: UQASXFNHAVSJCU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-benzothiophene-5-carboxamide
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9915085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13021271
• LogD (pH = 7.4): 1.7984663
• Log P: 2.2000732
• Molar Refractivity: 84.5558 cm^3
• Polarizability: 33.7032 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.03
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4