methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate

• ChemBase ID: 849578
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCC(CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H31NO3/c1-14-19(2,3)16-7-10-20(14,13-16)18(23)21-11-8-15(9-12-21)5-6-17(22)24-4/h15-16H,1,5-13H2,2-4H3
• InChIKey: CGJLBPMSWHERGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate
• Synonyms: methyl 3-{1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8439107
• LogD (pH = 7.4): 2.843919
• Log P: 2.8439193
• Molar Refractivity: 93.7848 cm^3
• Polarizability: 37.111042 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -3.79
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4