9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 441343
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c12c(N3CCC4(CC3)OCCCC4O)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H21N3O2S/c1-11-9-12-14(17-10-18-15(12)22-11)19-6-4-16(5-7-19)13(20)3-2-8-21-16/h9-10,13,20H,2-8H2,1H3
• InChIKey: NZVXHCOXGYFFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Log P: 2.302002
• Molar Refractivity: 87.682 cm^3
• Polarizability: 33.398903 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.986244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2915
• LogD (pH = 7.4): 2.3018677

供应商提供(Chembridge)

• Log P: 1.77
• LOG S: -3.04
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 1