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

• ChemBase ID: 680012
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O3/c26-20-2-1-7-23(20)10-11-25-13-17(16-3-4-18-19(12-16)28-14-27-18)22-21(25)15-5-8-24(22)9-6-15/h3-4,12,15,17,21-22H,1-2,5-11,13-14H2/t17-,21+,22+/m0/s1
• InChIKey: NDKZTNOSHFTLPZ-MTNREXPMSA-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]ethyl}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]ethyl}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]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.194582
• LogD (pH = 7.4): -0.5665805
• Log P: 1.2229232
• Molar Refractivity: 105.9889 cm^3
• Polarizability: 41.68576 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -3.47
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4