(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea

• ChemBase ID: 690661
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C16H26N4O3/c17-15(23)18-10-13(21)19-9-7-16(11-19)6-3-8-20(14(16)22)12-4-1-2-5-12/h12H,1-11H2,(H3,17,18,23)
• InChIKey: YZJPKKCWQUQBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethylurea
• Synonyms: N-[2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.715156
• LogD (pH = 7.4): -0.7151541
• Log P: -0.71515405
• Molar Refractivity: 84.7656 cm^3
• Polarizability: 32.843422 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.01
• LOG S: -2.85
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3