3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-1-one

• ChemBase ID: 553782
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O4/c27-23(26-12-17-6-15-5-16(7-17)9-18(26)8-15)4-3-21-24-25-22(30-21)11-14-1-2-19-20(10-14)29-13-28-19/h1-2,10,15-18H,3-9,11-13H2/t15-,16+,17+,18-
• InChIKey: USNHUZFNRSXRJZ-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• Synonyms: (1R*,3s,6r,8S*)-4-{3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9246824
• LogD (pH = 7.4): 1.9246833
• Log P: 1.9246833
• Molar Refractivity: 109.9119 cm^3
• Polarizability: 42.256844 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.74
• LOG S: -2.82
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5