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

• ChemBase ID: 320076
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C22H27N3O4/c26-21(24-7-1-2-8-24)22(27)25-12-16(15-3-4-17-18(11-15)29-13-28-17)20-19(25)14-5-9-23(20)10-6-14/h3-4,11,14,16,19-20H,1-2,5-10,12-13H2/t16-,19+,20+/m0/s1
• InChIKey: KNCZPNATIIYWLJ-PWIZWCRZSA-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-(pyrrolidin-1-yl)ethane-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]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[oxo(pyrrolidin-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9393489
• LogD (pH = 7.4): 0.6675513
• Log P: 0.9830768
• Molar Refractivity: 106.026 cm^3
• Polarizability: 41.473034 Å^3
• Polar Surface Area: 62.32 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: 0.98
• LOG S: -2.94
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2