N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase ID: 203634
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: C12(C(C(=O)NCc3ccccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)
• InChIKey: WKYZUPXREABRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC Traditional name: N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

Database IDs

• PubChem SID: 164259544
• PubChem CID: 3245648

CALCULATED PROPERTIES

• Acid pKa: 15.41769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2515163
• LogD (pH = 7.4): 1.2515163
• Log P: 1.2515163
• Molar Refractivity: 85.1476 cm^3
• Polarizability: 33.64694 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds