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

• ChemBase ID: 647825
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C12(N(CCN(C1)Cc1cc3c(OCO3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O3/c1-20-8-9-21(12-18(20)5-4-17(22)19-7-6-18)11-14-2-3-15-16(10-14)24-13-23-15/h2-3,10H,4-9,11-13H2,1H3,(H,19,22)
• InChIKey: XLWCHIPMPCNDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5526094
• LogD (pH = 7.4): -0.9857451
• Log P: 0.6773569
• Molar Refractivity: 91.1318 cm^3
• Polarizability: 35.854244 Å^3
• Polar Surface Area: 54.04 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: 0.09
• LOG S: -3.0
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2