4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 487074
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18-6-7-19(23-15-18)16-25-13-12-24(2)22(17-25)8-10-26(11-9-22)21(27)20-5-4-14-28-20/h4-7,14-15H,3,8-13,16-17H2,1-2H3
• InChIKey: BRAGPKNQVKPQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(5-ethylpyridin-2-yl)methyl]-9-(2-furoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0228449
• LogD (pH = 7.4): 0.77613455
• Log P: 1.675442
• Molar Refractivity: 110.2872 cm^3
• Polarizability: 42.341564 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -1.94
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4