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

• ChemBase ID: 625180
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: Cc1cnc(c(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C19H26N4O3/c1-12-10-20-13(2)16(21-12)22-7-5-19(6-8-22)9-15(18(25)26)23(11-19)17(24)14-3-4-14/h10,14-15H,3-9,11H2,1-2H3,(H,25,26)
• InChIKey: ZBGVMKXHBRCJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(3,6-dimethyl-2-pyrazinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5299776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.429268
• LogD (pH = 7.4): -2.7924387
• Log P: 0.30990204
• Molar Refractivity: 96.1052 cm^3
• Polarizability: 36.734318 Å^3
• Polar Surface Area: 86.63 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: 0.91
• LOG S: -2.59
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3