(1R,2S,9R)-11-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 436860
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N12[C@H]([C@H]3CN(c4nc(c5c(nc(cc5)C)C)ccn4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C22H27N5O/c1-14-6-7-18(15(2)24-14)19-8-9-23-22(25-19)26-11-16-10-17(13-26)20-4-3-5-21(28)27(20)12-16/h6-9,16-17,20H,3-5,10-13H2,1-2H3/t16?,17?,20-/m0/s1
• InChIKey: HHCAKHSDEGFSPS-UHYCVJNDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4020104
• LogD (pH = 7.4): 1.8789406
• Log P: 1.8903335
• Molar Refractivity: 108.5354 cm^3
• Polarizability: 42.541267 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.12
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2