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

• ChemBase ID: 674200
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCCC(=O)C
• Canonical SMILES: CC(=O)CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c1-14(25)3-2-4-20(26)24-12-17(16-5-6-18-19(11-16)28-13-27-18)22-21(24)15-7-9-23(22)10-8-15/h5-6,11,15,17,21-22H,2-4,7-10,12-13H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: GXUUICAIFYWTCU-MTNREXPMSA-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]hexane-1,5-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]hexane-1,5-dione
• Synonyms: 6-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-oxohexan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.429949
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13159117
• LogD (pH = 7.4): 1.3615004
• Log P: 1.5763326
• Molar Refractivity: 104.1199 cm^3
• Polarizability: 41.04735 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.93
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5