9-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 736210
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(c(OC(CC)C)cc1)Cl)CC2
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C19H28ClN3O2/c1-3-14(2)25-17-5-4-15(12-16(17)20)13-23-10-6-19(7-11-23)18(24)21-8-9-22-19/h4-5,12,14,22H,3,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: BGFBRYYSBURCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[3-chloro-4-(sec-butoxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(4-sec-butoxy-3-chlorobenzyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44846562
• LogD (pH = 7.4): 1.5760413
• Log P: 2.2520185
• Molar Refractivity: 100.5908 cm^3
• Polarizability: 39.631966 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.85
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5