N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2-(naphthalen-2-yloxy)propanamide

• ChemBase ID: 824459
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N12C(CNC(=O)C(Oc3cc4c(cc3)cccc4)C)(CCC2)CCC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCC12CCCN2CCC1
• InChI: InChI=1S/C21H26N2O2/c1-16(25-19-9-8-17-6-2-3-7-18(17)14-19)20(24)22-15-21-10-4-12-23(21)13-5-11-21/h2-3,6-9,14,16H,4-5,10-13,15H2,1H3,(H,22,24)
• InChIKey: UEWXFVLYBAVXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2-(naphthalen-2-yloxy)propanamide
• IUPAC Traditional name: N-(hexahydropyrrolizin-7a-ylmethyl)-2-(naphthalen-2-yloxy)propanamide
• Synonyms: 2-(2-naphthyloxy)-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22848152
• LogD (pH = 7.4): 1.2261097
• Log P: 3.0823076
• Molar Refractivity: 98.9297 cm^3
• Polarizability: 40.07527 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.78
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5