7a-{2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}-hexahydro-1H-pyrrolizine

• ChemBase ID: 831752
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(nnn(c1)CCC12N(CCC2)CCC1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nnn(c1)CCC12CCCN2CCC1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-16(17-7-3-2-4-8-17)18-15-23(21-20-18)14-11-19-9-5-12-22(19)13-6-10-19/h2-4,7-8,15-16H,5-6,9-14H2,1H3
• InChIKey: UJNOIDHAIVQYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-{2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}-hexahydro-1H-pyrrolizine
• IUPAC Traditional name: 7a-{2-[4-(1-phenylethyl)-1,2,3-triazol-1-yl]ethyl}-hexahydropyrrolizine
• Synonyms: 7a-{2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]ethyl}hexahydro-1H-pyrrolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.086365886
• LogD (pH = 7.4): 0.4188593
• Log P: 3.4026613
• Molar Refractivity: 104.7326 cm^3
• Polarizability: 36.030144 Å^3
• Polar Surface Area: 33.95 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: 3.35
• LOG S: -3.32
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5