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

• ChemBase ID: 378266
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: n1(cnnc1)CCC12N(CCC2)CCC1
• Canonical SMILES: C1CN2C(C1)(CCC2)CCn1cnnc1
• InChI: InChI=1S/C11H18N4/c1-3-11(4-2-7-15(11)6-1)5-8-14-9-12-13-10-14/h9-10H,1-8H2
• InChIKey: CBLLHBXGUPMYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4975123
• LogD (pH = 7.4): -2.9943447
• Log P: -0.008264823
• Molar Refractivity: 61.652 cm^3
• Polarizability: 22.824549 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.05
• LOG S: 0.35
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3