2-[(2,2,3,3,4,4,4-2H7)butyl]-3-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

• ChemBase ID: 179012
• Molecular Formular: C44H42N6O
• Molecular Mass: 670.84388
• Monoisotopic Mass: 670.34200999
• SMILES: n1nc(n(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1)c1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2
• Canonical SMILES: CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC2
• InChI: InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3
• InChIKey: IPEZQBALWLNRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3,4,4,4-^2H₇)butyl]-3-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• IUPAC Traditional name: 2-[(2,2,3,3,4,4,4-^2H₇)butyl]-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• Synonyms: 2-Butyl-3-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one-d7; N-Triphenylmethyl Irbesartan-d7

Database IDs

• PubChem SID: 164234922
• PubChem CID: 71752735

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.206781
• LogD (pH = 7.4): 10.224839
• Log P: 10.225075
• Molar Refractivity: 226.9823 cm^3
• Polarizability: 79.8352 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T808972

Irbesartan-d7 (I751003) derivative.