(2R,3R,6R)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 757508
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-18(12-23-24(15)2)13-26-14-20(17-5-4-6-19(11-17)27-3)22-21(26)16-7-9-25(22)10-8-16/h4-6,11-12,16,20-22H,7-10,13-14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: HAWQNXHUPQYFEL-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2834464
• LogD (pH = 7.4): 0.021229573
• Log P: 2.321371
• Molar Refractivity: 120.1653 cm^3
• Polarizability: 41.977577 Å^3
• Polar Surface Area: 33.53 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: 2.0
• LOG S: -2.57
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4