2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 523137
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)5-7-23-10-14-3-4-15(23)11-22(9-14)12-17-20-16-6-8-25-18(16)19(24)21-17/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,21,24)/t14-,15+/m0/s1
• InChIKey: GUMDFZGAIOTSBQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.067668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40179634
• LogD (pH = 7.4): 1.3803952
• Log P: 2.0116324
• Molar Refractivity: 104.6985 cm^3
• Polarizability: 38.948086 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.24
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4