N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 705612
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N12C(CNC(=O)c3cc(CCC(O)(C)C)ccc3)(CCC2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC12CCCN2CCC1
• InChI: InChI=1S/C20H30N2O2/c1-19(2,24)11-8-16-6-3-7-17(14-16)18(23)21-15-20-9-4-12-22(20)13-5-10-20/h3,6-7,14,24H,4-5,8-13,15H2,1-2H3,(H,21,23)
• InChIKey: HKJGLIDLJRWRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(hexahydropyrrolizin-7a-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82034135
• LogD (pH = 7.4): 0.5688036
• Log P: 2.5243692
• Molar Refractivity: 97.9229 cm^3
• Polarizability: 37.71096 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.37
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6