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

• ChemBase ID: 463993
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N2O4/c1-2-3-10-26-13-20(25)24-12-17(16-4-5-18-19(11-16)28-14-27-18)22-21(24)15-6-8-23(22)9-7-15/h4-5,11,15,17,21-22H,2-3,6-10,12-14H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: YVCDINQXSZOMQS-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]-2-butoxyethan-1-one
• 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]-2-butoxyethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(butoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.768806
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14594907
• LogD (pH = 7.4): 1.5838995
• Log P: 2.1270533
• Molar Refractivity: 105.4015 cm^3
• Polarizability: 41.663303 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -5.04
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6