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

• ChemBase ID: 570075
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1nccc1)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cccn1
• InChI: InChI=1S/C22H28N4O2/c1-7-23-26(9-1)10-2-8-25-14-18(17-3-4-19-20(13-17)28-15-27-19)22-21(25)16-5-11-24(22)12-6-16/h1,3-4,7,9,13,16,18,21-22H,2,5-6,8,10-12,14-15H2/t18-,21+,22+/m0/s1
• InChIKey: CHFVSXCXFYHYAB-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5958586
• LogD (pH = 7.4): -0.40705723
• Log P: 2.039922
• Molar Refractivity: 118.6611 cm^3
• Polarizability: 41.99906 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -3.11
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5