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

• ChemBase ID: 636366
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C19H28N2O3/c1-2-8-21-14-19(12-17(21)18(23)24)6-9-20(10-7-19)13-15-4-3-5-16(22)11-15/h3-5,11,17,22H,2,6-10,12-14H2,1H3,(H,23,24)
• InChIKey: FDQLRWGTPRCHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.761089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9933922
• LogD (pH = 7.4): -1.2402453
• Log P: -0.41913885
• Molar Refractivity: 94.6197 cm^3
• Polarizability: 36.97463 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -4.77
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5