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

• ChemBase ID: 680617
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O2/c1-6-21-20(22-7-1)24-11-15(14-2-3-16-17(10-14)26-12-25-16)19-18(24)13-4-8-23(19)9-5-13/h1-3,6-7,10,13,15,18-19H,4-5,8-9,11-12H2/t15-,18+,19+/m0/s1
• InChIKey: KYCNYQKZZKLPLU-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyrimidin-2-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-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-pyrimidin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28108135
• LogD (pH = 7.4): 1.4926115
• Log P: 2.3967772
• Molar Refractivity: 97.9121 cm^3
• Polarizability: 37.574257 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -3.69
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2