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

• ChemBase ID: 400342
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O3/c1-20-9-17(23)22-10-14(13-2-3-15-16(8-13)25-11-24-15)19-18(22)12-4-6-21(19)7-5-12/h2-3,8,12,14,18-20H,4-7,9-11H2,1H3/t14-,18+,19+/m0/s1
• InChIKey: PKSCOUXZDNMSCC-GDIGMMSISA-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-(methylamino)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-(methylamino)ethanone
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5858793
• LogD (pH = 7.4): -1.3689058
• Log P: 0.4857262
• Molar Refractivity: 93.2088 cm^3
• Polarizability: 36.970024 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3