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

• ChemBase ID: 624479
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc[nH]1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O/c25-18-4-6-19(15-24(18)12-16-3-1-7-20-11-16)5-2-10-23(14-19)13-17-21-8-9-22-17/h1,3,7-9,11H,2,4-6,10,12-15H2,(H,21,22)
• InChIKey: TUWSWGHZXFWSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1271778
• LogD (pH = 7.4): 0.23523208
• Log P: 0.4165905
• Molar Refractivity: 96.3463 cm^3
• Polarizability: 37.367355 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -0.68
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4