2-(3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 779523
• Molecular Formular: C24H31N3
• Molecular Mass: 361.52304
• Monoisotopic Mass: 361.25179801
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3/c25-12-9-18-5-4-6-19(15-18)16-27-17-22(20-7-2-1-3-8-20)24-23(27)21-10-13-26(24)14-11-21/h1-8,15,21-24H,9-14,16-17,25H2/t22-,23+,24+/m0/s1
• InChIKey: XFECSWFJXMWSOE-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.645778
• LogD (pH = 7.4): -2.0392582
• Log P: 3.2660506
• Molar Refractivity: 112.8774 cm^3
• Polarizability: 44.34026 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.31
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5