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

• ChemBase ID: 616764
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: N1(C(=O)c2c(ccs2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O3S/c1-13-6-9-28-21(13)22(25)24-11-16(15-2-3-17-18(10-15)27-12-26-17)20-19(24)14-4-7-23(20)8-5-14/h2-3,6,9-10,14,16,19-20H,4-5,7-8,11-12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: FXYPMQWTTLYQKG-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-methyl-2-thienyl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.17
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 3.61

JChem

• Molar Refractivity: 107.6761 cm^3
• Polarizability: 41.573498 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2747362
• LogD (pH = 7.4): 2.908546
• Log P: 3.257753