1-(4-{2,8-diazaspiro[4.5]decane-2-sulfonyl}phenyl)-3-methylurea

• ChemBase ID: 822607
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1CC2(CC1)CCNCC2)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H24N4O3S/c1-17-15(21)19-13-2-4-14(5-3-13)24(22,23)20-11-8-16(12-20)6-9-18-10-7-16/h2-5,18H,6-12H2,1H3,(H2,17,19,21)
• InChIKey: UAVMLCLXQFDSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2,8-diazaspiro[4.5]decane-2-sulfonyl}phenyl)-3-methylurea
• IUPAC Traditional name: 1-(4-{2,8-diazaspiro[4.5]decane-2-sulfonyl}phenyl)-3-methylurea
• Synonyms: N-[4-(2,8-diazaspiro[4.5]dec-2-ylsulfonyl)phenyl]-N'-methylurea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -3.0

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.721558
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0567002
• LogD (pH = 7.4): -2.3692362
• Log P: 0.16329652
• Molar Refractivity: 94.0866 cm^3
• Polarizability: 36.451187 Å^3
• Polar Surface Area: 90.54 Å^2