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

• ChemBase ID: 484793
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-14(2)20-23(15(13)3)8-5-17(24)22-9-6-19(7-10-22)11-16(18(25)26)21(4)12-19/h16H,5-12H2,1-4H3,(H,25,26)
• InChIKey: LPTVPEQDAFQLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.545945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.050587
• LogD (pH = 7.4): -2.0487342
• Log P: -2.0482686
• Molar Refractivity: 110.9089 cm^3
• Polarizability: 38.18542 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: 1.23
• LOG S: -4.96
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4