1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 855867
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c2sccc2ncn1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1scc2
• InChI: InChI=1S/C17H23N5OS/c1-20-7-6-17(5-3-14(20)23)11-22(9-8-21(17)2)16-15-13(4-10-24-15)18-12-19-16/h4,10,12H,3,5-9,11H2,1-2H3
• InChIKey: SETQNSUGVWAMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2158494
• LogD (pH = 7.4): 0.5597162
• Log P: 1.3772689
• Molar Refractivity: 96.0934 cm^3
• Polarizability: 37.387093 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.8
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1