2-(pyridin-3-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 508665
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(c2sccc2ncn1)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C21H23N5OS/c27-18-4-7-21(14-26(18)12-16-3-1-8-22-11-16)6-2-9-25(13-21)20-19-17(5-10-28-19)23-15-24-20/h1,3,5,8,10-11,15H,2,4,6-7,9,12-14H2
• InChIKey: ITHYRYWVZAMJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-3-ylmethyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-3-ylmethyl)-8-thieno[3,2-d]pyrimidin-4-yl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4817104
• LogD (pH = 7.4): 2.56026
• Log P: 2.5613635
• Molar Refractivity: 109.8963 cm^3
• Polarizability: 42.70912 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.07
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3