8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 503343
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-11-13(9-19-15(21-11)12-2-3-12)16(23)22-6-4-18(5-7-22)8-14(17(24)25)20-10-18/h9,12,14,20H,2-8,10H2,1H3,(H,24,25)
• InChIKey: WXPASHXXROHGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.92602265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.218614
• LogD (pH = 7.4): -2.2185066
• Log P: -2.2184603
• Molar Refractivity: 91.68 cm^3
• Polarizability: 35.069973 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.0
• LOG S: -4.24
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3