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

• ChemBase ID: 745610
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c1-23-10-17(22)21-9-14(13-2-3-15-16(8-13)25-11-24-15)19-18(21)12-4-6-20(19)7-5-12/h2-3,8,12,14,18-19H,4-7,9-11H2,1H3/t14-,18-,19-/m1/s1
• InChIKey: IJSANRQXKLDVMI-NIKGAXFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methoxyethanone
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(methoxyacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.781923
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.469848
• LogD (pH = 7.4): 0.26000053
• Log P: 0.8031541
• Molar Refractivity: 91.5279 cm^3
• Polarizability: 36.151627 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.38
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3