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

• ChemBase ID: 544201
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-3-18(23)22-11-15(14-4-5-16-17(10-14)25-12-24-16)20-19(22)13-6-8-21(20)9-7-13/h2,4-5,10,13,15,19-20H,1,3,6-9,11-12H2/t15-,19+,20+/m0/s1
• InChIKey: OIBKGKOPIPMXLK-CWFSZBLJSA-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]but-3-en-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]but-3-en-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-but-3-enoyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58298033
• LogD (pH = 7.4): 1.1722304
• Log P: 1.8183922
• Molar Refractivity: 94.3465 cm^3
• Polarizability: 37.038086 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.19
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3