(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(piperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 628247
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O2/c1-2-18-19(26-13-25-18)11-15(1)17-12-24(16-3-7-22-8-4-16)20-14-5-9-23(10-6-14)21(17)20/h1-2,11,14,16-17,20-22H,3-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: GWNGMTQVEDNSDP-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.001252
• LogD (pH = 7.4): -2.9409225
• Log P: 1.3941395
• Molar Refractivity: 100.9597 cm^3
• Polarizability: 40.1589 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -2.66
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 2