2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenyl}ethan-1-amine

• ChemBase ID: 753693
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: N1(C(=O)c2ccc(cc2)CCN)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: NCCc1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H26N2O/c20-10-9-13-1-3-16(4-2-13)19(22)21-11-17-14-5-6-15(8-7-14)18(17)12-21/h1-4,14-15,17-18H,5-12,20H2/t14-,15+,17-,18+
• InChIKey: NNQGTIUCLXQILN-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}ethanamine
• Synonyms: (2-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6501565
• LogD (pH = 7.4): 0.09082483
• Log P: 2.3571348
• Molar Refractivity: 89.3372 cm^3
• Polarizability: 34.52637 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.15
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3