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

• ChemBase ID: 429491
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(O)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O4/c23-16-3-1-2-14(10-16)12-22-13-20(11-17(22)19(25)26)6-8-21(9-7-20)18(24)15-4-5-15/h1-3,10,15,17,23H,4-9,11-13H2,(H,25,26)
• InChIKey: KXUPXCZPNZCOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3235784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0306579
• LogD (pH = 7.4): -1.0399009
• Log P: -1.0306284
• Molar Refractivity: 97.0175 cm^3
• Polarizability: 37.792267 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: 0.74
• LOG S: -3.94
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4