3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 620921
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C1(=O)NC(CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)c2c1cccc2
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-22-9-7-20(8-10-22)14-24(12-11-23(20)2)18(25)13-17-15-5-3-4-6-16(15)19(26)21-17/h3-6,17H,7-14H2,1-2H3,(H,21,26)
• InChIKey: SVEWNDBPZMYIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.243903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9431453
• LogD (pH = 7.4): -1.6141531
• Log P: 0.011656529
• Molar Refractivity: 102.0483 cm^3
• Polarizability: 39.171913 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.39
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2