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

• ChemBase ID: 326965
• 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)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O4/c21-9-16(22)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/h1-2,7,11,13,17-18,21H,3-6,8-10H2/t13-,17+,18+/m0/s1
• InChIKey: WARRCDOVPZWBKA-MORSLUCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.31
• LOG S: -2.73
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.1129746
• LogD (pH = 7.4): -0.38312626
• Log P: 0.16002762
• Molar Refractivity: 86.7767 cm^3
• Polarizability: 34.24557 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.630971
• H Acceptors: 5
• H Donor: 1