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

• ChemBase ID: 493172
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N12[C@H]([C@H]3CN(c4nc(ccn4)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1ccnc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C16H22N4O2/c1-22-14-5-6-17-16(18-14)19-8-11-7-12(10-19)13-3-2-4-15(21)20(13)9-11/h5-6,11-13H,2-4,7-10H2,1H3/t11?,12?,13-/m0/s1
• InChIKey: FMDKOPLBTXLEOK-BPCQOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(4-methoxypyrimidin-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): 1.199549
• LogD (pH = 7.4): 1.248315
• Log P: 1.2489762
• Molar Refractivity: 83.5218 cm^3
• Polarizability: 31.506506 Å^3
• Polar Surface Area: 58.56 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: 1.83
• LOG S: -2.97
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2