4-{[(1R,3R)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide

• ChemBase ID: 1844
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: NC(=N)c1ccc(C[C@H]2CCCC[C@H](Cc3ccc(cc3)C(=N)N)C2=O)cc1
• Canonical SMILES: O=C1[C@H](CCCC[C@@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m1/s1
• InChIKey: BXYGSMRTHHSAHZ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,3R)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide
• IUPAC Traditional name: @bis-benzamidine
• Synonyms: Bis-Benzamidine

Database IDs

• PubChem SID: 46504495; 160965299
• PubChem CID: 12374050

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.81427425
• LogD (pH = 7.4): -0.7967586
• Log P: 4.0164175
• Molar Refractivity: 134.7344 cm^3
• Polarizability: 43.232685 Å^3
• Polar Surface Area: 116.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.81
• Solubility (Water): 5.80e-03 g/l

DETAILS

DrugBank - DB02081

Drug information: experimental