8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 505126
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N3O5/c1-12(22)20-5-3-18(4-6-20)8-14(17(24)25)21(11-18)10-13-7-15(23)16(26-2)9-19-13/h7,9,14H,3-6,8,10-11H2,1-2H3,(H,19,23)(H,24,25)
• InChIKey: XOGBOHHIWDAMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-acetyl-2-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.0524902
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0925345
• LogD (pH = 7.4): -3.3330846
• Log P: -3.088592
• Molar Refractivity: 93.4024 cm^3
• Polarizability: 36.51876 Å^3
• Polar Surface Area: 103.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2
• Log P: -2.27
• LOG S: -3.29
• Polar Surface Area: 103.2 Å^2