2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 426864
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12c(N3CCC4(CN(C(C(=O)O)C4)C(=O)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H22N4O3S/c1-11-8-26-15-14(11)19-10-20-16(15)21-5-3-18(4-6-21)7-13(17(24)25)22(9-18)12(2)23/h8,10,13H,3-7,9H2,1-2H3,(H,24,25)
• InChIKey: NMCHBCNDJZFMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.550193
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6640653
• LogD (pH = 7.4): -1.07294
• Log P: 1.4728826
• Molar Refractivity: 98.5104 cm^3
• Polarizability: 38.17334 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.62
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2