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

• ChemBase ID: 499426
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-16-13-23-25(14-16)12-9-20(27)26-15-19(17-5-3-2-4-6-17)22-21(26)18-7-10-24(22)11-8-18/h2-6,13-14,18-19,21-22H,7-12,15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: XBRABWRBSNOEFL-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-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-methylpyrazol-1-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-1H-pyrazol-1-yl)propanoyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6217008
• LogD (pH = 7.4): 1.1382371
• Log P: 2.2069113
• Molar Refractivity: 117.4505 cm^3
• Polarizability: 41.142582 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4