N-{2-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}acetamide

• ChemBase ID: 856633
• 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)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-12(24)21-9-18(25)23-10-15(14-2-3-16-17(8-14)27-11-26-16)20-19(23)13-4-6-22(20)7-5-13/h2-3,8,13,15,19-20H,4-7,9-11H2,1H3,(H,21,24)/t15-,19-,20-/m1/s1
• InChIKey: JUBRRHQOUOLUDJ-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4803495
• LogD (pH = 7.4): -0.7335962
• Log P: -0.12800758
• Molar Refractivity: 97.878 cm^3
• Polarizability: 38.52239 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3