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

• ChemBase ID: 861669
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c21-17(24)3-4-18(25)23-10-14(13-1-2-15-16(9-13)27-11-26-15)20-19(23)12-5-7-22(20)8-6-12/h1-2,9,12,14,19-20H,3-8,10-11H2,(H2,21,24)/t14-,19-,20-/m1/s1
• InChIKey: HLFJQMOOPMRSLX-JSNMRZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.125872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3793151
• LogD (pH = 7.4): -0.6285478
• Log P: -0.004804196
• Molar Refractivity: 97.79 cm^3
• Polarizability: 38.52239 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4