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

• ChemBase ID: 630267
• 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)CCn1nccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C22H28N4O2/c1-28-18-5-2-4-17(14-18)19-15-26(20(27)8-13-25-10-3-9-23-25)21-16-6-11-24(12-7-16)22(19)21/h2-5,9-10,14,16,19,21-22H,6-8,11-13,15H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: OIYNSWYBCZGLHW-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]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9827331
• LogD (pH = 7.4): 0.78659177
• Log P: 1.5358186
• Molar Refractivity: 118.8725 cm^3
• Polarizability: 41.89364 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -4.04
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5