2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 706815
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: N1(C(=O)c2nnn(c2)CCN)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N6O/c1-14-2-4-15(5-3-14)17-12-27(19-16-6-9-25(10-7-16)20(17)19)21(28)18-13-26(11-8-22)24-23-18/h2-5,13,16-17,19-20H,6-12,22H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: KIFVBPDIADODGO-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1983943
• LogD (pH = 7.4): -1.5988644
• Log P: 1.3574888
• Molar Refractivity: 119.8575 cm^3
• Polarizability: 41.50584 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.5
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4