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

• ChemBase ID: 508488
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c19-16(22)9-21-8-13(12-1-2-14-15(7-12)24-10-23-14)18-17(21)11-3-5-20(18)6-4-11/h1-2,7,11,13,17-18H,3-6,8-10H2,(H2,19,22)/t13-,17+,18+/m0/s1
• InChIKey: JSECWDHMPRGYKQ-MORSLUCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4212806
• LogD (pH = 7.4): -0.6359627
• Log P: 0.42142203
• Molar Refractivity: 88.7101 cm^3
• Polarizability: 35.055176 Å^3
• Polar Surface Area: 68.03 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: 0.95
• LOG S: -2.41
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 3