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

• ChemBase ID: 423644
• Molecular Formular: C19H28N2
• Molecular Mass: 284.43902
• Monoisotopic Mass: 284.22524891
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H28N2/c20-10-9-14-1-3-15(4-2-14)11-21-12-18-16-5-6-17(8-7-16)19(18)13-21/h1-4,16-19H,5-13,20H2/t16-,17+,18-,19+
• InChIKey: XEBMDKZQSRHPAH-QGFMHUBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.497667
• LogD (pH = 7.4): -2.2752533
• Log P: 3.000539
• Molar Refractivity: 89.0081 cm^3
• Polarizability: 35.113384 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -3.17
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4