4,6-dimethyl-1-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 425942
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)7-8-22-10-17-5-6-18(22)12-23(11-17)19(25)13-24-16(4)9-15(3)21-20(24)26/h7,9,17-18H,5-6,8,10-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: CYUCZQBPXSHYAM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209354
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.930152
• LogD (pH = 7.4): -0.1763053
• Log P: 0.93226206
• Molar Refractivity: 104.961 cm^3
• Polarizability: 39.568108 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.46
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4