ethyl 3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase ID: 574483
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: c1(c(NC(=O)N2C[C@@H]([C@H](C2)O)N(C)C)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1C[C@@H]([C@H](C1)O)N(C)C)cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-4-25-17(23)16-15(11-7-5-6-8-14(11)26-16)19-18(24)21-9-12(20(2)3)13(22)10-21/h5-8,12-13,22H,4,9-10H2,1-3H3,(H,19,24)/t12-,13-/m0/s1
• InChIKey: UTSYGYKLSDRSIL-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonylamino]-1-benzothiophene-2-carboxylate
• Synonyms: ethyl 3-({[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.939946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.072184555
• LogD (pH = 7.4): 1.7007381
• Log P: 2.6200635
• Molar Refractivity: 100.972 cm^3
• Polarizability: 39.444824 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -4.67
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5