4,7,7-trimethyl-N-[3-(morpholin-4-yl)propyl]-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 192957
• Molecular Formular: C18H30N2O3
• Molecular Mass: 322.4424
• Monoisotopic Mass: 322.22564283
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H30N2O3/c1-16(2)17(3)5-6-18(16,13-14(17)21)15(22)19-7-4-8-20-9-11-23-12-10-20/h4-13H2,1-3H3,(H,19,22)
• InChIKey: SYBVAYYARAAZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-N-[3-(morpholin-4-yl)propyl]-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-N-[3-(morpholin-4-yl)propyl]-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248867
• PubChem CID: 2928778

CALCULATED PROPERTIES

• Acid pKa: 15.827726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45498058
• LogD (pH = 7.4): 1.2880735
• Log P: 1.3215625
• Molar Refractivity: 89.3622 cm^3
• Polarizability: 35.20394 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds