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

• ChemBase ID: 853354
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2cc4c(OCO4)cc2)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H26N4O3/c1-13-9-17(24(2)23-13)22(27)26-11-16(15-3-4-18-19(10-15)29-12-28-18)21-20(26)14-5-7-25(21)8-6-14/h3-4,9-10,14,16,20-21H,5-8,11-12H2,1-2H3/t16-,20-,21-/m1/s1
• InChIKey: JPWDKYZVEWLXPI-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8645802
• LogD (pH = 7.4): 0.83900046
• Log P: 1.3106815
• Molar Refractivity: 119.1174 cm^3
• Polarizability: 41.489513 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.96
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2