(1R,3s,6r,8S)-4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 402276
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1n[nH]cc1CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H25N3O2/c1-2-19-20(26-12-25-19)8-16(1)21-17(9-22-23-21)11-24-10-15-4-13-3-14(5-15)7-18(24)6-13/h1-2,8-9,13-15,18H,3-7,10-12H2,(H,22,23)/t13-,14+,15+,18-
• InChIKey: HBMFLTDCCYOFQB-OUPMTCJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9974857
• LogD (pH = 7.4): 2.7710915
• Log P: 3.6761584
• Molar Refractivity: 99.8684 cm^3
• Polarizability: 40.14837 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -4.03
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3