(2R,3S,6R)-3-(2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 588839
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCn1nccc1)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cccn1
• InChI: InChI=1S/C22H30N4O/c1-27-20-7-3-2-6-18(20)19-16-25(11-5-13-26-12-4-10-23-26)21-17-8-14-24(15-9-17)22(19)21/h2-4,6-7,10,12,17,19,21-22H,5,8-9,11,13-16H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: ZHSWSTDDFKJJSU-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-[3-(pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4500321
• LogD (pH = 7.4): -0.32411754
• Log P: 2.2590172
• Molar Refractivity: 119.3574 cm^3
• Polarizability: 42.062523 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.06
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6