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

• ChemBase ID: 490432
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c1-2-3-10-25-21(24)23-12-16(15-4-5-17-18(11-15)27-13-26-17)20-19(23)14-6-8-22(20)9-7-14/h4-5,11,14,16,19-20H,2-3,6-10,12-13H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: PHMPOHDIPGHXHL-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6773135
• LogD (pH = 7.4): 2.399767
• Log P: 2.9204657
• Molar Refractivity: 100.5717 cm^3
• Polarizability: 39.82529 Å^3
• Polar Surface Area: 51.24 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: 3.8
• LOG S: -4.15
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5