8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 846891
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(c2sccc2)ncc(CN2CCC3(CC(NC3)C(=O)O)CC2)cn1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(24)14-8-18(12-21-14)3-5-22(6-4-18)11-13-9-19-16(20-10-13)15-2-1-7-25-15/h1-2,7,9-10,14,21H,3-6,8,11-12H2,(H,23,24)
• InChIKey: HSOHPNYLKPOPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5636122
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.892651
• LogD (pH = 7.4): -2.115328
• Log P: -0.9981509
• Molar Refractivity: 107.0368 cm^3
• Polarizability: 38.013958 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -4.67
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4