8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 491153
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-13-7-12(8-14(9-13)25-2)16(21)20-5-3-18(4-6-20)10-15(17(22)23)19-11-18/h7-9,15,19H,3-6,10-11H2,1-2H3,(H,22,23)
• InChIKey: NKTRUFZQMSDWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.412977
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8168504
• LogD (pH = 7.4): -1.816906
• Log P: -1.8168325
• Molar Refractivity: 91.327 cm^3
• Polarizability: 35.409546 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.91
• LOG S: -4.59
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4