N-[3-(1H-imidazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 672880
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1cn(cc1)CCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCn1cncc1
• InChI: InChI=1S/C15H25N3O2/c1(7-18-8-6-16-13-18)5-17-14-2-9-20-15(12-14)3-10-19-11-4-15/h6,8,13-14,17H,1-5,7,9-12H2
• InChIKey: GTAZQRIVXMZHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[3-(1H-imidazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1478686
• LogD (pH = 7.4): -3.336898
• Log P: -0.37985092
• Molar Refractivity: 78.3399 cm^3
• Polarizability: 30.617714 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -1.59
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5