(2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 451892
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c1-26-15-4-2-3-14(11-15)16-12-24(20(25)17-5-8-21-22-17)18-13-6-9-23(10-7-13)19(16)18/h2-5,8,11,13,16,18-19H,6-7,9-10,12H2,1H3,(H,21,22)/t16-,18-,19-/m1/s1
• InChIKey: YZZMKRDJFCIKAE-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(1H-pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5100078
• LogD (pH = 7.4): 1.2137963
• Log P: 1.7405797
• Molar Refractivity: 99.7567 cm^3
• Polarizability: 38.007477 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.44
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3