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

• ChemBase ID: 447841
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)C(C(=C)C)(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CC(=C)C(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C23H30N2O3/c1-14(2)23(3,4)22(26)25-12-17(16-5-6-18-19(11-16)28-13-27-18)21-20(25)15-7-9-24(21)10-8-15/h5-6,11,15,17,20-21H,1,7-10,12-13H2,2-4H3/t17-,20+,21+/m0/s1
• InChIKey: QPQPHXCJFNENGP-IOMROCGXSA-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]-2,2,3-trimethylbut-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]-2,2,3-trimethylbut-3-en-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2,2,3-trimethylbut-3-enoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8612517
• LogD (pH = 7.4): 2.597192
• Log P: 3.160754
• Molar Refractivity: 107.704 cm^3
• Polarizability: 42.5609 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: 4.18
• LOG S: -5.56
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3