1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butane-1,2-dione

• ChemBase ID: 406666
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c1-2-15(23)20(24)22-10-14(13-3-4-16-17(9-13)26-11-25-16)19-18(22)12-5-7-21(19)8-6-12/h3-4,9,12,14,18-19H,2,5-8,10-11H2,1H3/t14-,18+,19+/m0/s1
• InChIKey: WQMSDVVUHJAFTK-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butane-1,2-dione
• Synonyms: 1-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.29711
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40920317
• LogD (pH = 7.4): 1.8065301
• Log P: 1.9670312
• Molar Refractivity: 95.0474 cm^3
• Polarizability: 37.37346 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.1
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3