1-{2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 520238
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CN1CCCC1=O
• InChI: InChI=1S/C22H27N3O4/c26-19-2-1-7-24(19)12-20(27)25-11-16(15-3-4-17-18(10-15)29-13-28-17)22-21(25)14-5-8-23(22)9-6-14/h3-4,10,14,16,21-22H,1-2,5-9,11-13H2/t16-,21+,22+/m0/s1
• InChIKey: UKIHTDOPNCODLO-KNXBSLHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419958
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.029671
• LogD (pH = 7.4): -0.2829149
• Log P: 0.32267147
• Molar Refractivity: 105.67 cm^3
• Polarizability: 41.473034 Å^3
• Polar Surface Area: 62.32 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: 1.63
• LOG S: -3.49
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3