(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 473078
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O3/c1-16(11-19-3-2-10-27-19)13-26-14-20(18-4-5-21-22(12-18)29-15-28-21)24-23(26)17-6-8-25(24)9-7-17/h2-5,10-12,17,20,23-24H,6-9,13-15H2,1H3/b16-11+/t20-,23+,24+/m0/s1
• InChIKey: WIGWVMJBJNXVCY-NCICTGGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.046290588
• LogD (pH = 7.4): 1.5738921
• Log P: 3.3883781
• Molar Refractivity: 112.4074 cm^3
• Polarizability: 43.812252 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -4.67
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 4