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

• ChemBase ID: 857779
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O4/c21-16(22)9-20-8-13(12-1-2-14-15(7-12)24-10-23-14)18-17(20)11-3-5-19(18)6-4-11/h1-2,7,11,13,17-18H,3-6,8-10H2,(H,21,22)/t13-,17+,18+/m0/s1
• InChIKey: MFCSAJYZBNLYOG-MORSLUCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.091091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6536614
• LogD (pH = 7.4): -1.5049999
• Log P: -1.504141
• Molar Refractivity: 86.8879 cm^3
• Polarizability: 34.37302 Å^3
• Polar Surface Area: 62.24 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: 1.9
• LOG S: -5.3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3