N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 525754
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc2c(s1)CCCC2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c24-19-9-8-16(22-19)13-23(12-15-6-3-4-10-21-15)20(25)18-11-14-5-1-2-7-17(14)26-18/h3-4,6,10-11,16H,1-2,5,7-9,12-13H2,(H,22,24)/t16-/m0/s1
• InChIKey: YTSDXCLSQNIQBE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6480463
• LogD (pH = 7.4): 2.665491
• Log P: 2.6657186
• Molar Refractivity: 101.1326 cm^3
• Polarizability: 38.54581 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -1.45
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5