6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 788221
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=c1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N3O3/c1-17-13(6-14(20)18(2)16(17)22)15(21)19-7-11-9-3-4-10(5-9)12(11)8-19/h6,9-12H,3-5,7-8H2,1-2H3/t9-,10+,11-,12+
• InChIKey: UGOZCDPGEOITHN-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08699479
• LogD (pH = 7.4): 0.08699531
• Log P: 0.08699532
• Molar Refractivity: 81.2616 cm^3
• Polarizability: 30.725832 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -2.56
• Polar Surface Area: 64.31 Å^2
• Rotatable Bonds: 1