1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethan-1-one

• ChemBase ID: 415084
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CN(CC)C
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H29N3O3/c1-3-22(2)12-19(25)24-11-16(15-4-5-17-18(10-15)27-13-26-17)21-20(24)14-6-8-23(21)9-7-14/h4-5,10,14,16,20-21H,3,6-9,11-13H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: WTMDGNBLAAAKOJ-ZLGUVYLKSA-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-[ethyl(methyl)amino]ethan-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-[ethyl(methyl)amino]ethanone
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1198723
• LogD (pH = 7.4): 0.21138044
• Log P: 1.2255821
• Molar Refractivity: 103.2521 cm^3
• Polarizability: 40.648796 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: 2.62
• LOG S: -4.15
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4