methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 332666
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c12c(c(sc1ncnc2N1CCC2(OCCC2)CC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-11-12-14(18-10-19-15(12)24-13(11)16(21)22-2)20-7-5-17(6-8-20)4-3-9-23-17/h10H,3-9H2,1-2H3
• InChIKey: ODRFKVZYXVOUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: methyl 5-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-yl)thieno[2,3-d]pyrimidine-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.928372
• LogD (pH = 7.4): 2.9357193
• Log P: 2.9358137
• Molar Refractivity: 93.5138 cm^3
• Polarizability: 35.40869 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -3.64
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3