(2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea

• ChemBase ID: 704944
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)Cc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c20-18(26)21-11-17(25)22-10-4-8-19(13-22)9-7-16(24)23(14-19)12-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H3,20,21,26)
• InChIKey: CVGSBSZOLFYBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethylurea
• Synonyms: N-[2-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-oxoethyl]urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.877353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25684118
• LogD (pH = 7.4): -0.25684106
• Log P: -0.25684106
• Molar Refractivity: 97.3602 cm^3
• Polarizability: 37.597015 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.4
• LOG S: -2.15
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4