(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea

• ChemBase ID: 524895
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)CCc1nc[nH]c1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C17H26N6O3/c18-16(26)20-9-15(25)22-6-1-4-17(10-22)5-2-14(24)23(11-17)7-3-13-8-19-12-21-13/h8,12H,1-7,9-11H2,(H,19,21)(H3,18,20,26)
• InChIKey: KCDAXNAMTRJWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethylurea
• Synonyms: N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8458471
• LogD (pH = 7.4): -2.1088324
• Log P: -2.0568264
• Molar Refractivity: 94.4922 cm^3
• Polarizability: 36.31987 Å^3
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.44
• LOG S: -1.92
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 5