2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 389996
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)CN1[C@H]2C[C@H](C1)CC2
• Canonical SMILES: CNC(=O)c1c(NC(=O)CN2C[C@H]3C[C@H]2CC3)sc2c1CCCC2
• InChI: InChI=1S/C18H25N3O2S/c1-19-17(23)16-13-4-2-3-5-14(13)24-18(16)20-15(22)10-21-9-11-6-7-12(21)8-11/h11-12H,2-10H2,1H3,(H,19,23)(H,20,22)/t11-,12-/m1/s1
• InChIKey: GTNSNCLURXBAIB-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6183063
• LogD (pH = 7.4): 3.002804
• Log P: 3.1594758
• Molar Refractivity: 96.5633 cm^3
• Polarizability: 36.176453 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.31
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4