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

• ChemBase ID: 702164
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCOC)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O3/c1-22-9-8-21-11-15(14-2-3-16-17(10-14)24-12-23-16)19-18(21)13-4-6-20(19)7-5-13/h2-3,10,13,15,18-19H,4-9,11-12H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: MODHVYRPMRWHNI-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8033757
• LogD (pH = 7.4): -0.32451257
• Log P: 1.7034059
• Molar Refractivity: 91.8468 cm^3
• Polarizability: 36.36928 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -2.12
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4