{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea

• ChemBase ID: 856891
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)Cc1cnccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O3/c19-17(26)21-10-16(25)22-8-2-5-18(12-22)6-4-15(24)23(13-18)11-14-3-1-7-20-9-14/h1,3,7,9H,2,4-6,8,10-13H2,(H3,19,21,26)
• InChIKey: ZNNHCKSRUGPERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethylurea
• Synonyms: N-{2-oxo-2-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5467879
• LogD (pH = 7.4): -1.4755231
• Log P: -1.4745135
• Molar Refractivity: 95.2033 cm^3
• Polarizability: 36.726562 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