3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase ID: 669313
• Molecular Formular: C16H18ClFN2O2S
• Molecular Mass: 356.8427232
• Monoisotopic Mass: 356.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2)CC
• InChI: InChI=1S/C16H18ClFN2O2S/c1-3-20-7-10(11(8-20)22-2)19-16(21)15-14(17)13-9(18)5-4-6-12(13)23-15/h4-6,10-11H,3,7-8H2,1-2H3,(H,19,21)/t10-,11-/m0/s1
• InChIKey: PJNPBTWSVYYBSI-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-N-[(3S*,4S*)-1-ethyl-4-methoxy-3-pyrrolidinyl]-4-fluoro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3335766
• LogD (pH = 7.4): 2.8487396
• Log P: 3.0792592
• Molar Refractivity: 89.3611 cm^3
• Polarizability: 35.347393 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: 3.11
• LOG S: -4.46
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4