8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 340251
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)nccc1N(C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccc(n1)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-9-23-13-18(12-14(23)16(24)25)6-10-22(11-7-18)17-19-8-5-15(20-17)21(2)3/h5,8,14H,4,6-7,9-13H2,1-3H3,(H,24,25)
• InChIKey: LXGVHIXHLPAPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[4-(dimethylamino)pyrimidin-2-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[4-(dimethylamino)-2-pyrimidinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2142714
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4197344
• LogD (pH = 7.4): -0.36436385
• Log P: -0.24035054
• Molar Refractivity: 99.8771 cm^3
• Polarizability: 37.19174 Å^3
• Polar Surface Area: 72.8 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: 2.91
• LOG S: -6.29
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5