1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase ID: 692421
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H28N4O3/c1-19(2)16(24)18-10-14(22)21-9-7-17(12-21)6-3-8-20(15(17)23)11-13-4-5-13/h13H,3-12H2,1-2H3,(H,18,24)
• InChIKey: NDHYLBYMZPMXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• Synonyms: N'-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8419278
• LogD (pH = 7.4): -0.8419266
• Log P: -0.8419265
• Molar Refractivity: 90.0878 cm^3
• Polarizability: 34.67425 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -2.0
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4