8-(1H-imidazol-2-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 828092
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc[nH]1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C18H26N6O/c25-17-2-5-18(13-24(17)9-3-15-10-19-14-22-15)4-1-8-23(12-18)11-16-20-6-7-21-16/h6-7,10,14H,1-5,8-9,11-13H2,(H,19,22)(H,20,21)
• InChIKey: BWXDTGDMZPZNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-2-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-imidazol-2-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.49509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.447336
• LogD (pH = 7.4): -0.40322056
• Log P: -0.16572246
• Molar Refractivity: 95.6352 cm^3
• Polarizability: 36.93212 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.02
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5