{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea

• ChemBase ID: 322274
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)Cc1ncccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O3/c19-17(26)21-10-16(25)22-9-3-6-18(12-22)7-5-15(24)23(13-18)11-14-4-1-2-8-20-14/h1-2,4,8H,3,5-7,9-13H2,(H3,19,21,26)
• InChIKey: JOLHYQNECYZNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethylurea
• Synonyms: N-{2-oxo-2-[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.410728
• LogD (pH = 7.4): -1.3932692
• Log P: -1.3930416
• Molar Refractivity: 94.6811 cm^3
• Polarizability: 36.727386 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -0.9
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4