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

• ChemBase ID: 679494
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C21H27N5O/c1-24-14-22-23-18(24)7-8-19(27)26-13-17(15-5-3-2-4-6-15)21-20(26)16-9-11-25(21)12-10-16/h2-6,14,16-17,20-21H,7-13H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: JRTDAPIMQASURG-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1853476
• LogD (pH = 7.4): -0.42535943
• Log P: 0.6433156
• Molar Refractivity: 106.1236 cm^3
• Polarizability: 40.263798 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.34
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4