1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 665517
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H24N4O/c1-10-17-15(19-18-10)6-7-16(21)20-8-13-11-2-3-12(5-4-11)14(13)9-20/h11-14H,2-9H2,1H3,(H,17,18,19)/t11-,12+,13-,14+
• InChIKey: IMFJKERFWFFWLS-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.48362
• LogD (pH = 7.4): 1.476644
• Log P: 1.4844158
• Molar Refractivity: 81.6725 cm^3
• Polarizability: 30.988873 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3