8-cyclopropanecarbonyl-2-(5-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 455084
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)c2cc(cnc2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-13-8-15(11-21-10-13)18(25)23-12-20(9-16(23)19(26)27)4-6-22(7-5-20)17(24)14-2-3-14/h8,10-11,14,16H,2-7,9,12H2,1H3,(H,26,27)
• InChIKey: UBCFXWNKRBNKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(5-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(5-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-[(5-methyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3538158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3008376
• LogD (pH = 7.4): -2.704041
• Log P: -0.20736395
• Molar Refractivity: 98.25 cm^3
• Polarizability: 37.571606 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.67
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3