2-acetyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 370146
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)O)Cl)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H23ClN2O4/c1-12(22)21-11-18(9-15(21)17(24)25)4-6-20(7-5-18)10-13-2-3-16(23)14(19)8-13/h2-3,8,15,23H,4-7,9-11H2,1H3,(H,24,25)
• InChIKey: MDDSGDDGHSDOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-chloro-4-hydroxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.58517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2069391
• LogD (pH = 7.4): -1.5189825
• Log P: -1.2122172
• Molar Refractivity: 94.4231 cm^3
• Polarizability: 36.768764 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.01
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3