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

• ChemBase ID: 737925
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H27N5O/c1-15-2-4-16(5-3-15)18-12-26(19(27)8-11-25-14-22-13-23-25)20-17-6-9-24(10-7-17)21(18)20/h2-5,13-14,17-18,20-21H,6-12H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XUIOJPZCAUDCFG-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3376107
• LogD (pH = 7.4): 0.4173661
• Log P: 1.5203916
• Molar Refractivity: 116.6246 cm^3
• Polarizability: 40.25851 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: 1.94
• LOG S: -3.52
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4