3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]benzonitrile

• ChemBase ID: 680115
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H22N2/c19-9-13-2-1-3-14(8-13)10-20-11-17-15-4-5-16(7-6-15)18(17)12-20/h1-3,8,15-18H,4-7,10-12H2/t15-,16+,17-,18+
• InChIKey: IZOYGPLDDHBRSA-USTZCAOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]benzonitrile
• IUPAC Traditional name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]benzonitrile
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0041965246
• LogD (pH = 7.4): 1.0085077
• Log P: 3.4422057
• Molar Refractivity: 81.5013 cm^3
• Polarizability: 31.783636 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.59
• LOG S: -3.47
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2