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

• ChemBase ID: 578637
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)C)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O2/c1-18-9-13(12-2-3-14-15(8-12)21-10-20-14)17-16(18)11-4-6-19(17)7-5-11/h2-3,8,11,13,16-17H,4-7,9-10H2,1H3/t13-,16-,17-/m1/s1
• InChIKey: UCHZOFZGBCEQMN-KBRIMQKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.815739
• LogD (pH = 7.4): -0.35516158
• Log P: 1.7503814
• Molar Refractivity: 80.8033 cm^3
• Polarizability: 31.992517 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.02
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 1