3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 500077
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H28N2O/c1-2-17-5-3-6-18(13-17)15-26-16-22(20-7-4-8-21(27)14-20)24-23(26)19-9-11-25(24)12-10-19/h2-8,13-14,19,22-24,27H,1,9-12,15-16H2/t22-,23+,24+/m0/s1
• InChIKey: VSESFEVRRGMQOZ-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(3-vinylbenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.740275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5783375
• LogD (pH = 7.4): 1.5793549
• Log P: 3.5782888
• Molar Refractivity: 111.3162 cm^3
• Polarizability: 43.30147 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.16
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4