(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)urea

• ChemBase ID: 361071
• Molecular Formular: C14H27N5O2
• Molecular Mass: 297.39648
• Monoisotopic Mass: 297.21647513
• SMILES: C12(N(CCCN(C(=O)CNC(=O)N)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CNC(=O)N
• InChI: InChI=1S/C14H27N5O2/c1-17-8-4-14(5-9-17)11-19(7-3-6-18(14)2)12(20)10-16-13(15)21/h3-11H2,1-2H3,(H3,15,16,21)
• InChIKey: DFFDMDKWVWCKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethylurea
• Synonyms: N-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.38

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.263859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.809104
• LogD (pH = 7.4): -4.1572957
• Log P: -2.164111
• Molar Refractivity: 81.9957 cm^3
• Polarizability: 31.687876 Å^3
• Polar Surface Area: 81.91 Å^2