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

• ChemBase ID: 675730
• Molecular Formular: C20H25ClN2O4
• Molecular Mass: 392.8765
• Monoisotopic Mass: 392.15028497
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C20H25ClN2O4/c21-15-9-13(1-4-17(15)24)11-22-7-5-20(6-8-22)10-16(19(26)27)23(12-20)18(25)14-2-3-14/h1,4,9,14,16,24H,2-3,5-8,10-12H2,(H,26,27)
• InChIKey: FORWFIRDXDRKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.591152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.427063
• LogD (pH = 7.4): -0.73905236
• Log P: -0.43246657
• Molar Refractivity: 101.8223 cm^3
• Polarizability: 39.71624 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.51
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4