8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 856255
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(C2)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H26N4O3/c1-11-13(12(2)20-19-11)3-4-15(22)21-7-5-17(6-8-21)9-14(16(23)24)18-10-17/h14,18H,3-10H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: IBVDNSRCLPHNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7286122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.44511
• LogD (pH = 7.4): -2.4417498
• Log P: -2.4417648
• Molar Refractivity: 90.4816 cm^3
• Polarizability: 34.591747 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -4.08
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4