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

• ChemBase ID: 733978
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O3/c1-24-8-4-16(5-9-24)23(27)26-13-18(17-2-3-19-20(12-17)29-14-28-19)22-21(26)15-6-10-25(22)11-7-15/h2-3,12,15-16,18,21-22H,4-11,13-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: YCMLUXAKLYIMCO-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.939389
• LogD (pH = 7.4): -0.5206046
• Log P: 1.4639015
• Molar Refractivity: 110.8008 cm^3
• Polarizability: 43.60287 Å^3
• Polar Surface Area: 45.25 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: 2.7
• LOG S: -4.4
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2