2-cyclopropanecarbonyl-8-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 552389
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(n(nc1C)C)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1c(C)nn(c1C)C)C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-13-16(14(2)22(3)21-13)11-23-8-6-20(7-9-23)10-17(19(26)27)24(12-20)18(25)15-4-5-15/h15,17H,4-12H2,1-3H3,(H,26,27)
• InChIKey: FLFQVPOUOYQOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-[(trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5545578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9720384
• LogD (pH = 7.4): -1.98164
• Log P: -1.9696038
• Molar Refractivity: 113.6812 cm^3
• Polarizability: 39.295265 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.45
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4