8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 690167
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c(C(=O)O)ccc(n1)C)CC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-12-2-5-14(18(25)26)16(21-12)22-8-6-20(7-9-22)10-15(19(27)28)23(11-20)17(24)13-3-4-13/h2,5,13,15H,3-4,6-11H2,1H3,(H,25,26)(H,27,28)
• InChIKey: JKBIPHYYOYDCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3-carboxy-6-methyl-2-pyridinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5963798
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7585487
• LogD (pH = 7.4): -4.542146
• Log P: -0.8189833
• Molar Refractivity: 100.9268 cm^3
• Polarizability: 38.24909 Å^3
• Polar Surface Area: 111.04 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: 0.26
• LOG S: -3.56
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 4