1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 545489
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H27N5O2/c1-28-17-4-2-15(3-5-17)18-12-26(19(27)8-11-25-14-22-13-23-25)20-16-6-9-24(10-7-16)21(18)20/h2-5,13-14,16,18,20-21H,6-12H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: FPYXIJCZIMIMRU-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8584378
• LogD (pH = 7.4): -0.08586169
• Log P: 0.84929895
• Molar Refractivity: 118.0466 cm^3
• Polarizability: 41.018787 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.17
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5