5-[1-({2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 656953
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H23N3O2S/c23-22(27)19-9-8-18(28-19)17-7-3-10-24(17)13-15-12-20(26)25-11-2-5-14-4-1-6-16(15)21(14)25/h1,4,6,8-9,12,17H,2-3,5,7,10-11,13H2,(H2,23,27)
• InChIKey: RLQHYNRVTAPARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36863998
• LogD (pH = 7.4): 2.1220903
• Log P: 2.7590344
• Molar Refractivity: 111.6654 cm^3
• Polarizability: 42.044918 Å^3
• Polar Surface Area: 66.64 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: 2.37
• LOG S: -4.09
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 4