N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 470923
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: n1(c(ncc1)CNC1CCC2(CC1)CCNCC2)Cc1ccccc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-2-4-18(5-3-1)17-25-15-14-23-20(25)16-24-19-6-8-21(9-7-19)10-12-22-13-11-21/h1-5,14-15,19,22,24H,6-13,16-17H2
• InChIKey: KZVDWCJRRIOKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2270522
• LogD (pH = 7.4): -1.1135885
• Log P: 2.6808329
• Molar Refractivity: 102.3652 cm^3
• Polarizability: 40.3826 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.12
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5