4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutanoic acid

• ChemBase ID: 853308
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O5/c23-17(3-4-18(24)25)22-10-14(13-1-2-15-16(9-13)27-11-26-15)20-19(22)12-5-7-21(20)8-6-12/h1-2,9,12,14,19-20H,3-8,10-11H2,(H,24,25)/t14-,19+,20+/m0/s1
• InChIKey: NHTQZQKHLYOCQP-VHKYSDTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanoic acid
• Synonyms: 4-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9468973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9152853
• LogD (pH = 7.4): -2.0018752
• Log P: -1.9115536
• Molar Refractivity: 95.9678 cm^3
• Polarizability: 37.84786 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -4.49
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4