1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 853750
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-11-25(23-15)14-20(27)26-13-19(17-4-3-5-18(12-17)28-2)22-21(26)16-7-9-24(22)10-8-16/h3-6,11-12,16,19,21-22H,7-10,13-14H2,1-2H3/t19-,21-,22-/m1/s1
• InChIKey: HSVMZKKQPBGBIW-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0244846
• LogD (pH = 7.4): 0.738948
• Log P: 1.430176
• Molar Refractivity: 118.7646 cm^3
• Polarizability: 41.813152 Å^3
• Polar Surface Area: 50.6 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: 2.71
• LOG S: -4.29
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4