9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 397146
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(CN(C(=O)CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CC2(CCN(CC2)c2nc(C)nc3c2scc3)CCC1=O)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)23-12-19(6-4-16(23)24)7-9-22(10-8-19)18-17-15(5-11-25-17)20-14(3)21-18/h5,11,13H,4,6-10,12H2,1-3H3
• InChIKey: SDATVWFHSYYHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-(2-methylthieno[3,2-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.285719
• LogD (pH = 7.4): 3.3571765
• Log P: 3.3581686
• Molar Refractivity: 101.3864 cm^3
• Polarizability: 39.46025 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.28
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2