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

• ChemBase ID: 502740
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O3/c1-2-17(22)21-10-14(13-3-4-15-16(9-13)24-11-23-15)19-18(21)12-5-7-20(19)8-6-12/h3-4,9,12,14,18-19H,2,5-8,10-11H2,1H3/t14-,18+,19+/m0/s1
• InChIKey: OVBVYNPYZSESQO-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]propan-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]propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-propionyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6966996
• LogD (pH = 7.4): 1.0540679
• Log P: 1.6778115
• Molar Refractivity: 89.7014 cm^3
• Polarizability: 35.441536 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.85
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2