N-(2-amino-2-methylpropyl)-2-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}acetamide

• ChemBase ID: 125948
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: C1C2CC3CC1CC(C3)C12OC2(OO1)CCC(CC2)CC(=O)NCC(C)(C)N
• Canonical SMILES: O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C2)C3)NCC(N)(C)C
• InChI: InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
• InChIKey: VXYZBLXGCYNIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-methylpropyl)-2-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}acetamide
• IUPAC Traditional name: arterolane
• Synonyms: Arterolane

Database IDs

• CAS Number: 664338-39-0
• PubChem SID: 162220291
• PubChem CID: 10475633
• Chemspider ID: 25069705
• Unique Ingredient Identifier: 3N1TN351VB
• Wikipedia Title: Arterolane

CALCULATED PROPERTIES

• Acid pKa: 15.428272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10827437
• LogD (pH = 7.4): 0.93605995
• Log P: 3.1082706
• Molar Refractivity: 104.8546 cm^3
• Polarizability: 42.43433 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: oral