4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 442178
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-21-8-9-22(12-19(21)5-4-17(23)20-7-6-19)18(24)11-14-2-3-15-16(10-14)26-13-25-15/h2-3,10H,4-9,11-13H2,1H3,(H,20,23)
• InChIKey: XVULBXKZYNGOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.474755
• LogD (pH = 7.4): -0.70825934
• Log P: 0.014117951
• Molar Refractivity: 95.5123 cm^3
• Polarizability: 37.40631 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.24
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2