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

• ChemBase ID: 618645
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-13-18(20(26)22-14(2)21-13)9-19(25)24-11-15-3-4-17(24)12-23(10-15)16-5-7-27-8-6-16/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t15-,17+/m0/s1
• InChIKey: KLDBAVYLIGPYIZ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.053831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.154134
• LogD (pH = 7.4): -2.8762853
• Log P: -1.5700325
• Molar Refractivity: 103.7549 cm^3
• Polarizability: 39.794838 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.02
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3