(1R,3s,6r,8S)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 444175
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1nc([nH]c1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C15H23N3/c1-10-7-16-15(17-10)9-18-8-13-3-11-2-12(4-13)6-14(18)5-11/h7,11-14H,2-6,8-9H2,1H3,(H,16,17)/t11-,12+,13+,14-
• InChIKey: AVLRMKLZHCDGFL-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52772385
• LogD (pH = 7.4): 1.2846634
• Log P: 1.801732
• Molar Refractivity: 72.5232 cm^3
• Polarizability: 28.507568 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -2.08
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2