3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 827136
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C21H31N3O3/c1-16(12-17-4-5-18-19(13-17)27-15-26-18)14-24-10-6-21(7-11-24)20(25)22-8-3-9-23(21)2/h4-5,13,16H,3,6-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: INPFFYPVLJBLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8344038
• LogD (pH = 7.4): -0.6375291
• Log P: 1.6741836
• Molar Refractivity: 105.386 cm^3
• Polarizability: 41.30055 Å^3
• Polar Surface Area: 54.04 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: 2.51
• LOG S: -4.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4