2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol

• ChemBase ID: 340312
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H21ClN2O2/c1-18-8-6-16(10-18)5-2-7-19(11-16)15(21)12-3-4-14(20)13(17)9-12/h3-4,9,20H,2,5-8,10-11H2,1H3
• InChIKey: WHEFPQFLZICJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
• IUPAC Traditional name: 2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
• Synonyms: 2-chloro-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9231157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51459956
• LogD (pH = 7.4): 0.73341936
• Log P: 0.7989076
• Molar Refractivity: 84.4971 cm^3
• Polarizability: 32.308414 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.37
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1