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

• ChemBase ID: 791288
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: CCn1ncc(c1C)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-3-24-14(2)16(11-21-24)12-23-13-20(10-17(23)19(26)27)6-8-22(9-7-20)18(25)15-4-5-15/h11,15,17H,3-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: YTZZDCSBKCLDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0064677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7427534
• LogD (pH = 7.4): -1.7461336
• Log P: -1.7427901
• Molar Refractivity: 113.8383 cm^3
• Polarizability: 39.373077 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -4.36
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5