8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 625134
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)N(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(10-15-4-5-16-17(11-15)27-13-26-16)12-24-8-6-20(7-9-24)18(25)21-19(22-20)23(2)3/h4-5,11,14H,6-10,12-13H2,1-3H3,(H,21,22,25)
• InChIKey: WWNHKDRAZIIROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8675057
• LogD (pH = 7.4): -0.19409534
• Log P: 1.8600557
• Molar Refractivity: 102.9926 cm^3
• Polarizability: 39.808575 Å^3
• Polar Surface Area: 66.4 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: 2.63
• LOG S: -4.16
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5