{2-oxo-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea

• ChemBase ID: 382147
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)N)CC2)Cc1ncccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O3/c19-17(26)21-11-16(25)22-9-6-18(7-10-22)5-4-15(24)23(13-18)12-14-3-1-2-8-20-14/h1-3,8H,4-7,9-13H2,(H3,19,21,26)
• InChIKey: XGWRJAUTZNQULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethylurea
• Synonyms: N-{2-oxo-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5666355
• LogD (pH = 7.4): -1.5491766
• Log P: -1.548949
• Molar Refractivity: 94.8351 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: -1.22
• LOG S: -0.79
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4