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

• ChemBase ID: 598971
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c26-22(27)16-2-1-3-19(23-16)25-11-15(14-4-5-17-18(10-14)29-12-28-17)21-20(25)13-6-8-24(21)9-7-13/h1-5,10,13,15,20-21H,6-9,11-12H2,(H,26,27)/t15-,20+,21+/m0/s1
• InChIKey: UIBBDKSVMGEDFR-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5899148
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.050172187
• LogD (pH = 7.4): 0.31653756
• Log P: 0.3204478
• Molar Refractivity: 106.3426 cm^3
• Polarizability: 40.820126 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -4.18
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3