9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 853301
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCCn1cncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1
• InChI: InChI=1S/C23H33N5O/c1-2-20-4-5-21(25-16-20)17-26-13-8-23(9-14-26)7-6-22(29)28(18-23)12-3-11-27-15-10-24-19-27/h4-5,10,15-16,19H,2-3,6-9,11-14,17-18H2,1H3
• InChIKey: PEYBMRVQHDYPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1495134
• LogD (pH = 7.4): 1.0256498
• Log P: 1.5878621
• Molar Refractivity: 115.5318 cm^3
• Polarizability: 44.659256 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -2.11
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7