(1R,2S,9R)-11-(4-aminopyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 588539
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: N12[C@H]([C@H]3CN(c4nc(ccn4)N)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nccc(n1)N
• InChI: InChI=1S/C15H21N5O/c16-13-4-5-17-15(18-13)19-7-10-6-11(9-19)12-2-1-3-14(21)20(12)8-10/h4-5,10-12H,1-3,6-9H2,(H2,16,17,18)/t10?,11?,12-/m0/s1
• InChIKey: ZNFFNEHLCXKAGU-MCIGGMRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(4-aminopyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(4-aminopyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(4-aminopyrimidin-2-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6844921
• LogD (pH = 7.4): 0.39136
• Log P: 0.57772154
• Molar Refractivity: 81.759 cm^3
• Polarizability: 30.115602 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.23
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1