5-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 382036
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)5-6-19-8-12-3-4-13(19)10-20(9-12)25(23,24)14-7-17-16(22)18-15(14)21/h5,7,12-13H,3-4,6,8-10H2,1-2H3,(H2,17,18,21,22)/t12-,13-/m1/s1
• InChIKey: SGJCLAHFHQZMSK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.271598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2369335
• LogD (pH = 7.4): -0.5136026
• Log P: -0.18145582
• Molar Refractivity: 94.8968 cm^3
• Polarizability: 36.86745 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -3.53
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3