2-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethoxy}ethan-1-ol

• ChemBase ID: 742134
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)CCOCCO
• Canonical SMILES: OCCOCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-15-2-4-16(5-3-15)18-14-22(10-12-24-13-11-23)19-17-6-8-21(9-7-17)20(18)19/h2-5,17-20,23H,6-14H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: VVGZPOUQMGHHBN-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethanol
• Synonyms: 2-{2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8917714
• LogD (pH = 7.4): -0.54493314
• Log P: 1.9034917
• Molar Refractivity: 97.4134 cm^3
• Polarizability: 38.13677 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.02
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6